邮箱: ias_llzhao@njtech.edu.cn
课题组主页：https://www.x-mol.com/groups/llzhao/people/104367
赵莉莉, 博士，教授，博士生导师，洪堡学者。现为中国化学会高级会员，江苏省化学化工学会第十二届、第十三届理事会理论化学专业委员会委员，先后入选“江苏特聘教授”“江苏省优秀青年基金”“江苏省杰出青年基金”等人才计划。围绕新型化学键调控的分子设计及反应机制方向，在探究化学键本质及催化反应机理等方面取得了一系列创新性成果。迄今在Science、Nature Chem.、Nature Synth.、J. Am. Chem. Soc.、Angew. Chem., Int. Ed.、Nature Commun.、ACS Catal.、Chem. Sci.、Chem. Rev.、Nature Rev. Chem.等期刊公开发表SCI论文180余篇；主持国家自然科学基金青年项目、面上项目（2项），以及江苏省自然科学基金青年项目、优秀青年项目、杰出青年项目、“江苏特聘教授”科研基金项目和材料化学工程国家重点实验室自主课题等科研项目10余项。应邀在国际、国内学术会议作邀请报告30余次。现任《Communications in Computational Chemistry》期刊编委。
个人简历
2003.09-2007.07 河南大学，学士
2007.09-2012.07中国科学院研究生院，博士
2012.08-2014.08新加坡科技局 (A*STAR) 高性能计算研究院 (IHPC), 博士后/Scientist I
2014.09-201.106德国马尔堡大学 (Philipps-Universität Marburg), 博士后/洪堡学者
2016.11- 南京工业大学 教授
近期研究方向：
将计算化学与机器学习相结合，重点开展以下研究：
1. 基于机器学习方法研究均相催化、仿生催化及酶催化体系的反应机理，聚焦催化过程中的热力学、动力学特征及选择性调控机制，推动高效催化剂的理性设计与优化。
2. 采用数据驱动策略开展新型化学键的构筑与功能调控。系统探究化学键的成键本质，并基于新型化学键进行分子设计，并将其应用于惰性分子（如 CO₂、N₂、CH₄）活化与催化转化领域。
主持科研项目：
1. 国家自然科学基金‒面上项目 (22373050), 50万元, 2024.01-2027.12 在研
2. 江苏省自然科学基金‒杰出青年项目 (BK20250032), 180万元，2025.09-2028.08 在研
3. 材料化学工程国家重点实验室‒自主课题 (SKL-MCE-23A06), 20万元，2024.01-2026.12 在研
4. 国家自然科学基金‒面上项目 (21973044)，66万元，2020.01-2023.12 已结题
5. 国家自然科学基金‒青年项目 (21703099)，26万元，2018.01-2020.12 已结题
6. 国家自然科学基金‒海外及港澳学者合作研究基金 (21828101), 18万元，2019.01-2020.12已结题
7. 江苏特聘教授基金 100万元， 2019.08-2022.12 已结题
8. 江苏省自然科学基金‒优秀青年项目 (BK20211587)，50 万元，2021.07-2024.06 已结题
9. 江苏省自然科学基金‒青年项目 (BK20170964)，20万元，2017.07-2020.06 已结题
10. 材料化学工程国家重点实验室‒开放课题 (KL19-11)，8万元，2019.01-2021.12 已结题
发表论文：
2026
1. Ma, Q.; Zhang, S.; Zhang, Q.; Yang, X.; Qin, L.; Zhao, L.*, Mechanistic insights into NHC/Cu catalyzed asymmetric synthesis of spirooxindoles: origins of enantioselectivity and diastereoselectivity. Org. Chem. Front. 2026, 13, 79-89.
2. Zhi, M.; Xu, J.; Yang, X.; Qin, L.; Dong, W.*; Zhao, L.*, Mechanistic Insights into Amide Hydrogenation via Ru–PNNH Metal–Ligand Cooperation: A DFT Study. J. Org. Chem. 2026, 91, 2724-2738.
3. Yu, C.; Yang, X.; Liu, J.; Jiang, L.; Zhao, L.*; Dong, W.*; Jiang, M., Glycerol-enabled glycolysis of TDI-based polyurethane foams for selective recovery of aromatic diamines. Green Chem. 2026, 28 (6), 2834-2845.
4. Zhang, S.; Zhang, Z.; Qin, L.; Ma, Q.; Hu, Y.; Cao, Y.*; Zhao, L.*, Mechanistic insights into CO hydrogenation to methanol mediated by a manganese pincer catalyst: a DFT study. Catal. Sci. Technol., 2026, 16, 469-479.
5. Wang, T.-H.; Shen, J.-S.; Zhu, M.; Aweke, B. S.; Chen, S.-Y.; Weng, Y.-Z.; Pao, C.-W.; Yap, G. P. A.; Chen, P.-Y.*; Zhao, L.*; Ong, T.-G.*; Hung, C.-H.*, Discovery of Switchable Metal- and Ligand-Centered Reactivity via Mechanistic Studies on C-O Activation of Pyridines. Adv. Synth. Catal. 2026, 368 (2), e70184.
6. Sadek, A. H. S.; Xu, A.; Hassan, G. K.; Zhao, L.; Zhang, Y.*, Transformation and detoxification of fluoroquinolone antibiotics by singlet oxygen: A review. Separation and Purification Technology 2026, 380, 135279.
2025
1. Yu-He Xu, Xing Yang, Ya-Nan Yang, Lili Zhao*, Gernot Frenking*, and Zhong-Ming Sun*. Synthesis of triple-decker sandwich compounds featuring a M-M bond through cyclo-Bi5 and cyclo-Sb5 rings. Nat. Chem. 2025, 17, 556-563.
2. Yi-Chen Chan, He-Xin Xiao, Lei Qin, Jiun-Shian Shen, Chen-Rui Yang, Glenn P. A. Yap, Wei-Min Ching, Wen-Ching Chen*, Yun-Wei Chiang*, Gernot Frenking*, Lili Zhao*, Tiow-Gan Ong*. Isolated carbon (I) species featuring a carbone cation radical. Nat. Synth. 2025, 4, 1278-1287.
3. Kecheng Huang, Wei Li, Wooyeol Ryu, Tianqi Xia, Xiangyu Wang, Yuanhang Li, Xuebing Leng, Sun Hee Kim*, Lili Zhao*, Yu Wang*, Liang Deng*. Mononuclear Palladium (I) Halides Stabilized by Bis (di-tert-butylphosphino) ferrocene Ligand. J. Am. Chem. Soc. 2025, 147, 44552-44561.
4. Jianing Zhang, Weitao Guo, Chaoyang Li, Rongyu Yan, Yunlong Qin, Yang Zhao, Yongyuan Gui, Lili Zhao*, Qilin Wang*, Chinese Chemical Letters 2025, 112017.
5. Zuxian Zhang#, Lei Qin#, Zhaokai Ge, Xing Yang, Yonghong Hu, Lili Zhao*. Bonding Analysis of Diazoalkenes and Alkylidene Ketenes: Carbone Analogues or Not?. Inorg. Chem. 2025, 64, 22441-22450.
6. Weitao Guo, Manman Zhu, Ya Hu, Zhexuan Zhang, Rongyu Yan, Gernot Frenking*, Lili Zhao*. Chemical Bonding of Low-Valent Radical Magnesium Species and Computational Design of Low-Valent Radical Calcium Complexes. Inorg. Chem. 2025, 64, 18103-18112.
7. Yue Qiao, Miaomiao Xu, Wei Li, Ya Hu, Jiying Xu, Lei Qin, Kai Guo, Lili Zhao*. Mechanistic Studies of Pd-Catalyzedβ-andγ-C (sp3)-H Arylations and the Computational Design of Bidentate Pyridone Ligands. J. Org. Chem. 2025, 90, 9336-9343.
8. Yihao Zhang, Shuqi Zhang, Jiying Xu, Shuhao Ge, Shipeng Sun, Gernot Frenking, Lili Zhao*. Mechanistic Insights into Copper-Catalyzed Alkene Aminofluorination and Rational Design of a Metal-Free Strategy. J. Org. Chem. 2025, 90, 8601-8613.
9. Qiao-Qiao Peng#, Xing Yang#, Xi-Sha Xue, Juan Liao, Lei Yang, Yong You, Zhen-Hua Wang, Lili Zhao*, Wei-Cheng Yuan*, Jian-Qiang Zhao*. Catalytic enantioselective divergent reaction of thioimidates with naphthols: construction of N, S-acetal-containing tetrasubstituted carbon centers. Org. Chem. Front. 2025, 12, 4514-4524.
10. Ahmed Hamdy Saadeldien Sadek, Ying Chen, Qiqi Zhang, Anlin Xu, Weitao Guo, Lili Zhao*, Yongjun Zhang*. Reaction kinetics and pathways of enrofloxacin transformation by singlet oxygen: Experiments plus DFT calculations. Chem. Eng. Res. Des. 2025, 220, 180-191.
11. Lili Zhao, Qin Ma, Israel Fernández*, and Gernot Frenking*. Aromaticity and antiaromaticity in the cyclic 6π and 4π molecules of carbon and silicon E6H6 and E4H4 (E= C, Si). Phys. Chem. Chem. Phys. 2025, 27, 18555-18566.
12. Lei Qin#, Yue Qiao#, Miaomiao Xu, Wei Li, Shi-Peng Sun, Yonghong Hu, Lili Zhao*. A Computational mechanistic study on the Pd (II)-catalyzed γ-C(sp3)-H lactamization and Further Rational Design. Catal. Sci. Technol. 2025, 15, 1653-1663.
13. Xing Yang, Tianqi Wang, Jiayi Chen, Lili Zhao*, Gernot Frenking*. Chemical bonding in N2O and N3H. Mol. Phys. 2025, e2531237.
14. Zhang, Xu#, Wei Li#, Tianqi Wang, Xurong Cao, Lili Zhao*. Mechanistic Insights into the Pd-Catalyzed Carbonylation of Alkynol for α-Methylene-β-Lactone Formation. Commun Comput Chem. 2025, 7, 104-110.
15. Ting-Hsuan Wang*, Jiun-Shian Shen, Manman Zhu, Bamlaku Semagne Aweke, Sin-Yu Chen, Yin-Zhi Weng, Chih-Wen Pao, Glenn P. A. Yap, Ping-Yu Chen*, Lili Zhao*, Tiow-Gan Ong*, Chen-Hsun Hung*. Discovery of Switchable Metal-and Ligand-Centered Reactivity via Mechanistic Studies on C-O Activation of Pyridines. Adv. Synth. Catal. 2025, 00, e70184.
16. Jun Yang, Ling Lou, Wei Li, Xian-Qiao Zhu, Lili Zhao*, Hong-Xing Cen, and Xiong-Li Liu*. Development of Eagle-Shaped BPE/Phe-2NO Ligands: Switch of Enantioselectivity in Friedel-Crafts Alkylation. Chem - Asian J. 2025, 20, e202500509.
17. Mohd Nazish*, Tim Patten, Xing Yang, Lili Zhao*, Anna Krawczuk*, Gernot Frenking*, and Herbert W. Roesky*. Synthesis and Characterization of a Carbene‐Stabilized Silylene–Phosphinidene. Eur. J. Inorg. Chem. 2025, 28, e202500432.
18. Chuan-Bao Zhang#, Jiying Xu#, Xiao-Qing Wang, Yi-Hang Deng, Pei-Hao Dou, Wen-Li Xu, Qiu-Xia Han, Lili Zhao* and Ji-Ya Fu*. Synthesis of highly substituted 2-hydroxybenzophenones through skeletal clipping of 3-benzofuranones. Chem. Commun. 2025, 61, 5645-5648.
19. Yin-Fu Zhang, Shuqi Zhang, Yan Zhao, Jiying Xu, Xiao-Qing Wang, Qiu-Xia Han, Chuan-Bao Zhang*, Lili Zhao*, Ji-Ya Fu*, Divergent synthesis of polycyclic (aza)fluorenes via condition-controlled tandem reaction of ortho-hydroxyphenyl-substituted indene-dienes. Chem. Commun. 2025, 61, 19907-19911.
20. Q. Le Dé, Y. Zhang, L. Zhao, F. Krischer, K.-S. Feichtner, G. Frenking, V. H. Gessner, Synthesis and Characterization of a Carbene-Stabilized Silylene–Phosphinidene Angew. Chem., Int. Ed. 2025, 64, e202422496.
21. S. Mondal, Y. Zhang, P. Duari, K.-S. Feichtner, A. Das, L. Zhao, G. Frenking, V. H. Gessner, PPh3/Isocyanide and N2/Isocyanide Exchange: Pathways to Isolable Alkali Metal Keteniminyl Anions Angew. Chem., Int. Ed. 2025, 64, e202504325.
2024
22. Lili Zhao, Sudip Pan, Gernot Frenking, Energy Decomposition Analysis of the Chemical Bond: Scope and Limitation, in Comprehensive Computational Chemistry (First Edition) (Eds.: M. Yáñez, R. J. Boyd), Elsevier, Oxford, 2024, 322-361.
23. Lei Qin#, Ruiqin Liu#, Filip Sagan#, Zhaoyin Zhang, Lili Zhao*, Mariusz Mitoraj* and Gernot Frenking*, The strongest dative bond in main-group compounds. Theoretical study of OAeF− (Ae = Be–Ba). Phys. Chem. Chem. Phys. 2024. 26, 24294-24313.
24. Lei Qin#, Yu-qian Liu#, Ruiqin Liu, Xing Yang, Zhong-hua Cui, Lili Zhao*, Sudip Pan*, Stefan Fau* and Gernot Frenking*, Analysis of the Unusual Chemical Bonds and Dipole Moments of AeF− (Ae=Be−Ba): A Lesson in Covalent Bonding. Chem. Eur. J. 2024, 30, e202304136.
25. Zhaoyin Zhang, Qin Ma, Xing Yang, Shuqi Zhang, Kai Guo and Lili Zhao*, A computational mechanistic study on the formation of aryl sulfonyl fluorides via Bi(III) redox-neutral catalysis and further rational design. J. Comput. Chem. 2024, 45, 2979-2990.
26. Yuqing Huang#, Manman Zhu#, Shuqi Zhang, Yue Qiao and Lili Zhao*, A computational mechanistic study on the Ni-catalyzed asymmetric alkynyl propyl hydroxyaminations: origin of enantioselectivity and further rational design.New J Chem. 2024, 48, 12565-12574.
27. Yuna Bai, Anmei Xian, Xing Yang, Ming Zhou, Xuefei Zhao and Lili Zhao*, Mechanistic study of the Ni-catalyzed hydroalkylation of 1,3-dienes: The origins of regio- and enantioselectivities and a further rational design. J. Comput. Chem. 2024, 45, 610-621.
28. Mohd Nazish, Tim Patten, Yuqing Huang, Saroj Kumar Kushvaha, Lili Zhao*, Anna Krawczuk*, Gernot Frenking* and Herbert W. Roesky*, Neutral 4π-electron tetrasilacyclobutadiene contains unusual features of a Möbius-type aromatic ring. Commun. Chem. 2024, 7, 307.
2023
29. Jiao Chen, Jiali Cai, Feng Sha, Wenjun Sun, Xilei Lyu, Yonghui Chang, Fei Cao*, Lili Zhao*, Hongli Wu* and Pingkai Ouyang, Chemo-enzymatic cascades producing 2,5-furandicarboxylic acid precursors viad-gluconate “barbell oxidation” and dehydration. Green Chem. 2023, 25, 7126-7140.
30. Ming Chen#, Zhaoyin Zhang#, Jun Liu, Gongyu Li, Lili Zhao* and Zhenbo Mo*, Isolation and Reactivity of Homoleptic Diphosphene Lead Complexes. Angew. Chem., Int. Ed. 2023, 62, e202312837..
31. Till L. Kalkuhl, Lei Qin, Lili Zhao*, Gernot Frenking* and Terrance J. Hadlington*, On the σ-complex character of bis(gallyl)/digallane transition metal species. Chem. Sci. 2023, 14, 11088-11095.
32. Yuanyuan Qu, Junyuan Hu, Fengzhen Guo, Dong Ji, Yuguang Li, Zhenjiang Li, Yunsheng Xu, Jin Huang*, Lili Zhao* and Kai Guo*, Understanding Alkali Cation-Assisted Ring-Opening Polymerization of Macrocyclic Carbonate: Kinetics and Thermodynamics. Macromolecules 2023, 56, 6790-6797.
33. Cheng-Han Yu, Ka-Chun Au-Yeung, Ruiqin Liu, Chao-Hsien Lee, Dandan Jiang, Bamlaku Semagne Aweke, Chia-Hung Wu, Yu-Jou Wang, Ting-Hsuan Wang, Kien Voon Kong, Glenn P. A. Yap, Wen-Ching Chen*, Gernot Frenking*, Lili Zhao* and Tiow-Gan Ong*, Diversification of the Carbodicarbene Class by Embedding an Anionic Component in its Scaffold. Chem. Eur. J. 2023, 29, e202302886.
34. Dongmin Wang, Wang Chen, Cai Zhai, Lili Zhao*, Shengfa Ye* and Gengwen Tan*, Monosubstituted Doublet Sn(I) Radical Featuring Substantial Unquenched Orbital Angular Momentum. J. Am. Chem. Soc. 2023, 145, 6914-6920.
35. Dongmin Wang, Cai Zhai, Yizhen Chen, Yuhao He, Xiao-dan Chen, Shanle Wang, Lili Zhao*, Gernot Frenking*, Xinping Wang* and Gengwen Tan*, An isolable germylyne radical with a one-coordinate germanium atom. Nat. Chem. 2023, 15, 200-205.
36. Xuyang Wang, Binglin Lei, Zhaoyin Zhang, Ming Chen, Hua Rong, Haibin Song, Lili Zhao* and Zhenbo Mo*, Isolation and characterization of bis(silylene)-stabilized antimony(I) and bismuth(I) cations. Nat. Commun. 2023, 14, 2968.
37. Min Liu#, Xing Yang#, Quanchun Sun, Tao Wang, Runbo Pei, Xingyu Yang, Yue Zhao, Lili Zhao*, Gernot Frenking* and Xinping Wang*, Lewis Acid-Mediated Radical Stabilization and Dynamic Covalent Bonding: Tunable, Reversible and Photocontrollable. Angew. Chem., Int. Ed. 2023, 62, e202300068.
38. Ming Chen#, Zhaoyin Zhang#, Zihao Qiao, Lili Zhao* and Zhenbo Mo*, An Isolable Bis(Germylene)-Stabilized Plumbylone. Angew. Chem., Int. Ed. 2023, 62, e202215146.
39. Ruiqin Liu, Lei Qin, Zhaoyin Zhang, Lili Zhao*, Filip Sagan*, Mariusz Mitoraj* and Gernot Frenking*, Genuine quadruple bonds between two main-group atoms. Chemical bonding in AeF− (Ae = Be–Ba) and isoelectronic EF (E = B–Tl) and the particular role of d orbitals in covalent interactions of heavier alkaline-earth atoms. Chem. Sci. 2023, 14, 4872-4887.
40. Lei Qin, Zhaoyin Zhang, Ruiqin Liu, Ming Zhou and Lili Zhao*, A computational mechanistic study of the cleavage of sulfur-sulfur bond by Frustrated Lewis Pairs. Tetrahedron Lett. 2023, 154411.
41. Congcong Zhang, Han Bai, Junyuan Hu, Kai Guo and Lili Zhao*, Computationally rational design of metal-involving halogen bonds with π-covalency: Structures and bonding analysis. J. Comput. Chem. 2023, 44, 480-488.
42. Hai-Xia Li, Zhong-Hua Cui, Dandan Jiang, Lili Zhao* and Sudip Pan*, Chapter 9 - M(L)8 complexes (M=Ca, Sr, Ba; L=PH3, PF3, N2, CO): Act of an alkaline-earth metal as a conventional transition metal in Atomic Clusters with Unusual Structure, Bonding and Reactivity (Eds.: P. K. Chattaraj, S. Pan, G. Merino), Elsevier, 2023, pp. 157-171.
43. Dandan Jiang, Manas Ghara, Sudip Pan, Lili Zhao* and Pratim Kumar Chattaraj*, Chapter 23 - Application of frustrated Lewis pairs in small molecule activation and associated transformations in Atomic Clusters with Unusual Structure, Bonding and Reactivity (Eds.: P. K. Chattaraj, S. Pan, G. Merino), Elsevier, 2023, pp. 387-410.
2022
44. Silin Xu#, Dandan Jiang#, Zejun Peng#, Long Hu, Tao Liu, Lili Zhao* and Junfeng Zhao*, Ynamide-Mediated Peptide Bond Formation: Mechanistic Study and Synthetic Applications. Angew. Chem., Int. Ed. 2022, 61, e202212247.
45. Bamlaku Semagne Aweke, Cheng-Han Yu, Minna Zhi, Wen-Ching Chen, Glenn P. A. Yap, Lili Zhao* and Tiow-Gan Ong*, A Bis-(carbone) Pincer Ligand and Its Coordinative Behavior toward Multi-Metallic Configurations. Angew. Chem., Int. Ed. 2022, 61, e202201884.
46. Jiao Chen, Zhenhua Zhu, Jiali Cai, Mengru Cao, Feng Sha, Sha Tao, Hao Yang, Haifeng Gan, Hongli Wu, Fei Cao*, Lili Zhao* and Pingkai Ouyang, Application of sugar-containing biomass: one-step synthesis of 2-furylglyoxylic acid and its derivatives from a vitamin C precursor. Green Chem 2022, 24, 2000-2009.
47. Wei Fang, Sudip Pan, Wei Su, Shuao Wang, Lili Zhao*, Gernot Frenking* and Congqing Zhu*, Complex Featuring Two Double Dative Bonds Between Carbon(0) and Uranium. CCS Chemistry 2022, 4, 1921-1929.
48. Mingdong Zhong, Xianlu Cui, Botao Wu, Gao-Xiang Wang, Wen-Xiong Zhang, Junnian Wei*, Lili Zhao* and Zhenfeng Xi*, Dinitrogen Functionalization Affording Structurally Well-Defined Cobalt Diazenido Complexes. CCS Chemistry 2022, 4, 532-539.
49. Lili Zhao*, Sudip Pan and Gernot Frenking*, Energy Decomposition Analysis of the Chemical Bond: Scope and Limitation. In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2022, 2, 322-361.
50. Lili Zhao*, Sudip Pan and Gernot Frenking*, The nature of the polar covalent bond. J. Chem. Phys. 2022, 157, 034105.
51. Runfeng Huang, Jiali Cai, Lei Yao, Yuna Bai, Kai Guo and Lili Zhao*, Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes. J. Comput. Chem. 2022, 43, 440-447.
52. Chengxiang Ding, Lei Yao, Lili Zhao* and Gernot Frenking*, How to capture C2O2: structures and bonding of neutral and charged complexes [(NHC)–C2O2–(NHC)]q (NHC = N-heterocyclic carbene; q = 0, 1+, 2+). Chem. Phys. 2022, 24, 16732-16745.
53. Yi-Hang Deng#, Lei Qin#, Ran Li, Yan-Bo Wang, Jun-Yan Zhu, Ji-Ya Fu*, Chuan-Bao Zhang* and Lili Zhao*, Construction of an Axially Chiral Fluorene Nitrile-Based Framework via Benzannulation of Indene Diene with Benzoylacetonitrile. Org. Lett. 2022, 24, 8277-8282.
54. Jiali Cai, Minna Zhi, Junyuan Hu, Tingting Pu, Kai Guo and Lili Zhao*, Mechanistic study of the bismuth mediated fluorination of arylboronic esters and further rational design. RSC Advances 2022, 12, 24208-24216.
55. Chengyuan Qian, Yanshun Ma, Yunhua Zhang, Liling Yuan, Dingxin Zhang, Lili Zhao*, Jian Luo and Xiaohui Wang*, A multi-input/multi-output molecular system based on lanthanide(iii) complexes. Inorg. Chem. Front 2022, 9, 2668-2675.
56. Mohd Nazish, Han Bai, Christina M. Legendre, Regine Herbst-Irmer, Lili Zhao*, Dietmar Stalke* and Herbert W. Roesky*, A neutral vicinal silylene/phosphane supported six-membered C2PSiAu2 ring and a silver(i) complex. Chem. Commun. 2022, 58, 12704-12707.
57. Lili Zhao, Minna Zhi and Gernot Frenking*, The strength of a chemical bond. Int. J. Quantum Chem. 2022, 122, e26773.
2021
58. Yu-qian Liu, Meng-hui Wang, Runfeng Huang, Lili Zhao* and Zhong-hua Cui*, E-E triple bonds (E = Group 13) promoted by charge transfer from alkali metals. New J Chem 2021, 45, 18392-18399.
59. B. Rösch, T. X. Gentner, J. Langer, C. Färber, J. Eyselein, Lili Zhao, C. Ding, G. Frenking*, S. Harder*, Dinitrogen complexation and reduction at low-valent calcium Science 2021, 371, 1125-1128.
60. Caitilín McManus, Jamie Hicks, Xianlu Cui, Lili Zhao*, Gernot Frenking*, Jose M. Goicoechea* and Simon Aldridge*, Coinage metal aluminyl complexes: probing regiochemistry and mechanism in the insertion and reduction of carbon dioxide. Chem. Sci. 2021, 12, 13458-13468.
61. Sudip Pan, Gabriel Merino* and Lili Zhao*, Confinement Induced Chemical Bonding: Case of Noble Gases. In Chemical Reactivity in Confined Systems, WILEY, 2021, pp. 239-261. (book)
62. Tsz-Fai Leung, Dandan Jiang, Ming-Chun Wu, Dengmengfei Xiao, Wei-Min Ching, Glenn P. A. Yap, Tao Yang, Lili Zhao*, Tiow-Gan Ong* and Gernot Frenking*, Isolable dicarbon stabilized by a single phosphine ligand. Nat. Chem. 2021, 13, 89-93.
63. Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Mohd Nazish, Massimiliano Morganti, Christian Köhler,Jiali Cai, Lili Zhao*, Regine Herbst-Irmer, Dietmar Stalke,* Gernot Frenking,* and Herbert W. Roesky*. Donor-Stabilized Antimony(I) and Bismuth(I) Ions: Heavier Valence Isoelectronic Analogues of Carbones. J. Am. Chem. Soc. 2021, 143, 1301-1306.
64. Changqu Lin, Chaoqun Chai, Yuanzhang Li, Jiao Chen, Yanyu Lu, Hongli Wu, Lili Zhao*, Fei Cao*, Kequan Chen, Ping Weia and Pingkai Ouyang. CaCl2 Molten Salt Hydrate-Promoted Conversion of Carbohydrates to 5-Hydroxymethylfurfural: An Experimental and Theoretical Study. Green Chem. 2021. 23, 2058-2068.
65. Jindian Duan#, Yiyang Mao#, Anmei Xian#, Binsen Rong,Gaochen Xu, Zhenjiang Li, Lili Zhao* Ning Zhu* and Kai Guo*. Copper-catalyzed regioselective [3 + 2] annulation of malonate-tethered acyl oximes with isatins. Chem. Commun. 2021. 57, 3379-3382.
66. Guohai Deng#, Sudip Pan#, Xuelin Dong, Guanjun Wang, Lili Zhao, Mingfei Zhou,* and Gernot Frenking*. CO-Induced Dinitrogen Fixation and Cleavage Mediated by Boron. Chem -Eur J. 2021, 27, 2131-2137.
67. Jiaxi Xu, Anmei Xian, Zhenjiang Li, Jingjing Liu, Zhihao Zhang, Rui Yan, Luoyu Gao, Bo Liu, Lili Zhao, and Kai Guo*. A Strained Ion Pair Permits Carbon Dioxide Fixation at Atmospheric Pressure by C–H H-Bonding Organocatalysis. J. Org. Chem. 2021. 86, 3422-3432.
68. Dandan Jiang#, Xiaojun Li#, Jiali Cai, Yuna Bai, Lixiong Zhang and Lili Zhao*. Mechanistic study of the cooperative palladium/Lewis acid-catalyzed transfer hydrocyanation reaction: the origin of the regioselectivity. Dalton Trans. 2021, 50, 1233-1238.
69. Yi-Chen Chan, Yuna Bai, Wen-Ching Chen, Hsing-Yin Chen, Chen-Yu Li, Ying-Yann Wu, Mei-Chun Tseng, Glenn P. A. Yap, Lili Zhao*, Hsuan-Ying Chen*, and Tiow-Gan Ong*, Synergistic Catalysis by Brønsted Acid/Carbodicarbene Mimicking Frustrated Lewis Pair-Like Reactivity. Angew. Chem., Int. Ed. 2021,60, 19949-19956.
70. Xianlu Cui, Chengxiang Ding, Congcong Zhang, Zixian Jiao, Lixiong Zhang, Xuefei Zhao*, and Lili Zhao*, Computational Mechanistic Study of Brønsted Acid-Catalyzed Unsymmetrical 1,2,4,5-Tetrazines Synthesis. J. Phys. Chem. A, 2021, 125, 4715–4726.
71. Xianlu Cui#, Qianqian Li#, Lei Yao, Yanshun Ma, Lixiong Zhang, Chuanbao Zhang, and Lili Zhao*, Mechanistic Study of the N-Quaternized Pyridoxal-Catalyzed Biomimetic Asymmetric Mannich Reaction: Insights into the Origins of Enantioselectivity and Diastereoselectivity, J. Org. Chem. 2021, 86, 6592–6599
72. Xianlu Cui*, Chengxiang Ding, Congcong Zhang, Zixian Jiao, Lixiong Zhang, Xuefei Zhao and Lili Zhao*, Computational Mechanistic Study of Brønsted Acid-Catalyzed Unsymmetrical 1,2,4,5-Tetrazines Synthesis. J. Phys. Chem. 2021, 125, 4715-4726.
73. Wei He, Congcong Zhang, Wenyan Zhang, Yuchen Zhu, Zheng Fang, Lili Zhao*, and Kai Guo*, The integration of catalyst design and process intensification in the efficient synthesis of 5-hydroxymethyl-2-furancarboxylic acid from fructose, Chem. Eng. Sci. 2021,245,116858.
74. Ran Li#, Lei Yao#, Yan-Bo Wang, Jun-Yan Zhu, Lixiong Zhang, Ji-Ya Fu*, Chuan-Bao Zhang*, and Lili Zhao*, Divergent Metal-Free [4+2] Cascade Reaction of 1-Indanylidenemalononitrile with 3-Benzylidenebenzofuran-2(3H)-one: Access to Spiro-dihydrofluorene-benzofuranone and Axially Chiral Fluorenylamine-phenol Derivatives, Org. Lett. 2021, 23, 5611–5615.
75. Jian Liu, Melissa M. Bollmeyer, Yujeong Kim, Dengmengfei Xiao, Samantha N. MacMillan, Qi Chen, Xuebing Leng, Sun Hee Kim*, Lili Zhao*, Kyle M. Lancaster*, and Liang Deng*, An Isolable Mononuclear Palladium(I) Amido Complex, J. Am. Chem. Soc. 2021, 143, 10751–10759.
76. Sudip Pan, Lili Zhao*, and Gernot Frenking*, Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state, Theor. Chem. Acc. 2021,140, 69.
77. Wei Su, Yanshun Ma, Libo Xiang, Junyi Wang, Shuao Wang, Lili Zhao*, Gernot Frenking*, and Qing Ye*, Isolation of a Uranium(III)-Carbon Multiple Bond Complex. Chem. Eur. J. 2021, 27, 10006-10011.
78. Yajun Zhang, Dandan Jiang, Zheng Fang, Ning Zhu*, Naixian Sun, Wei He, Chengkou Liu, Lili Zhao*, and Kai Guo*, Photomediated core modification of organic photoredox catalysts in radical addition: mechanism and applications. Chem. Sci. 2021,12, 9432-9441.
2020
79. Wenbang Yang, Li Zhang, Dengmengfei Xiao, Rui Feng, Wenqing Wang, Sudip Pan, Yue Zhao, Lili Zhao*, Gernot Frenking*, and Xinping Wang*. A diradical based on odd-electron σ-bonds. Nature Commun. 2020, 11, 3441.
80. Xuefei Zhao, Dengmengfei Xiao, Xianlu Cui, Chaoqun Chai, Lili Zhao*. Mechanistic insight into the organocalcium-mediated nucleophilic alkylation of benzene and further rational design. Catal. Sci. & Technol. 2020, 10, 950-958.
81. Guohai Deng#, Sudip Pan#, Guanjun Wang, Lili Zhao, Mingfei Zhou*, and Gernot Frenking*, Beryllium Atom Mediated Dinitrogen Activation via Coupling with Carbon Monoxide. Angew. Chem. Int. Ed. 2020, 59, 18201-18207.
82. Guohai Deng#, Sudip Pan#, Guanjun Wang, Lili Zhao, Mingfei Zhou*, and Gernot Frenking*, Side-On Bonded Beryllium Dinitrogen Complexes. Angew. Chem. Int. Ed. 2020, 59, 10603-10609.
83. Kai Zhao*, Zeyu Zhang#, Xianlu Cui#, Yingxue Wang#, Xiandan Wu, Wei-Ming Li, Jiaxu Wu, Lili Zhao*, Jingyu Guo*, and Teck-Peng Loh*. Visible-Light-Induced Regio- and Stereoselective C(sp2)−H Trifluoroethylation of Enamides with 2,2,2-Trifluoroethyl Iodide. Org. Lett. 2020, 22, 9029-9035.
84. Yasa Xie#, Runfeng Huang#, Ran Li, Chuanbao Zhang, Jiya Fu*, Lili Zhao*. Jinfang Yuan*. Metal-free [3+3] benzannulation of 1-indanylidene-malononitrile with Morita–Baylis–Hillman carbonates: direct access to functionalized fluorene and fluorenone derivatives. Chem. Commun. 2020, 56, 1948-1951.
85. Haiyan Cui, Dengmengfei Xiao, Li Zhang, Huapeng Ruan, Yong Fang, Yue Zhao, Gengwen Tan*, Lili Zhao*, Gernot Frenking*, Matthias Driess, Xinping Wang*. Isolable cyclic radical cations of heavy main-group elements. Chem. Commun. 2020, 56, 2167-2170.
86. Guohai Deng#, Shujun Lei#, Sudip Pan#, Jiaye Jin, Guanjun Wang, Lili Zhao, Mingfei Zhou*, and Gernot Frenking*. Filling a Gap: The Coordinatively Saturated Group 4 Carbonyl Complexes TM(CO)8 (TM=Zr, Hf) and Ti(CO)7. Chem. Eur. J. 2020, 26, 10487-10500.
87. Ka-Chun Au-Yeung, Dengmengfei Xiao, Wei-Chih Shih, Hsiu-Wen Yang, Yuh-Sheng Wen, Glenn P. A. Yap, Wen-Ching Chen*, Lili Zhao*, and Tiow-Gan Ong*. Carbodicarbene: geminal-Bimetallic Coordination in Selective Manner. Chem. Eur. J. 2020, 26, 17350-17355
88. Ram Ambre#, Ting-Hsuan Wang#, Anmei Xian, Yu-Shiuan Chen, Yu-Fu Liang, Titel Jurca*, Lili Zhao*, and Tiow-Gan Ong*. Directing Group-Promoted Inert C-O Bond Activation Using Versatile Boronic Acid as a Coupling Agent. Chem. Eur. J. 2020, 26, 17021-17026
89. Tharun Teja Ponduru, Guocang Wang, Sai Manoj, Sudip Pan, Lili Zhao, Gernot Frenking*, and H. V. Rasika Dias*. Synthesis and characterization of heterometallic complexes involving coinage metals and isoelectronic Fe(CO)5, [Mn(CO)5]− and [Fe(CO)4CN]− ligands. Dalton Trans. 2020, 49, 8566-8581
90. Nis-Julian H. Kneusels, Jörn E. Münzer, Kimon Flosdorf, Dandan Jiang, Bernhard Neumüller, Lili Zhao*, Andreas Eichhöfer*, Gernot Frenking*, Istemi Kuzu*. Double donation in trigonal planar iron-carbodiphosphorane complexes - a concise study on their spectroscopic and electronic properties. Dalton Trans. 2020, 49, 2537-2546.
91. Sudip Pan, Gourhari Jana, Ranajit Saha, Lili Zhao*, and Pratim K. Chattaraj*, Intriguing structural, bonding and reactivity features in some beryllium containing complexes. Phys. Chem. Chem. Phys. 2020, 22, 27476-27495.
92. Zhong-hua Cui*, Chen Chen, Qing Wang, Lili Zhao*, Meng-hui Wang, and Yi-hong Ding*. Inverse sandwich complexes of B7M2−, B8M2, and B9M2+ (M = Zr, Hf): The nonclassical M–M bonds embedded in monocyclic boron rings. New J Chem. 2020, 44, 17705-17713.
93. Lili Zhao, Chaoqun Chai, Wolfgang Petz*, and Gernot Frenking*, Carbones and Carbon Atom as Ligands in T ransition Metal Complexes. Molecules. 2020, 25, 4943.
94. Dandan Jiang#, Mingxing Fu#, Yajun Zhang, Qianqian Li, Kai Guo*, Yanhui Yang*, Lili Zhao*. Mechanistic Study of Unprecedented Highly Regioselective Hydrocyanation of Terminal Alkynes: Insight into the Origins of the Regioselectivity and Ligand Effects. J. Comput. Chem. 2020, 41, 279-289.
95. Jun-Yan Zhu#, Ya-Lun Xu#, Qianqian Li#, Chuan-Bao Zhang, Yan-Bo Wang, Lixiong Zhang, Ji-Ya Fu*, and Lili Zhao*. Monitoring the Hierarchical Evolution from a Double-Stranded Helix to a Well-Defined Microscopic Morphology Based on a Turbine-like Aromatic Molecule. ACS Omega. 2020, 5, 16612-16618.
96. Mingxing Fu, Sudip Pan, Lili Zhao*, Gernot Frenking*. Bonding Analysis of the Shortest Bond between Two Atoms Heavier than Hydrogen and Helium: O22+. J. Phys. Chem. A 2020, 124, 1087-1092.
2019
97. Lili Zhao, Sudip Pan, Nicole Holzmann, Peter Schwerdtfeger*, Gernot Frenking*. Chemical Bonding and Bonding Models of Main-Group Compounds. Chem. Rev. 2019, 119, 8781-8845.
98. Lili Zhao, Sudip Pan, Mingfei Zhou*, Gernot Frenking*. Response to Comment on “Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals”. Science, 2019, 365, eaay5021.
99. Lili Zhao, W. H. Eugen Schwarz*, Gernot Frenking*. The Lewis electron-pair bonding model: the physical background, one century later. Nat. Rev. Chem. 2019, 3, 35-47.
100. Lili Zhao, Markus Hermann, W. H. Eugen Schwarz*, Gernot Frenking*. The Lewis electron-pair bonding model: modern energy decomposition analysis. Nat. Rev. Chem. 2019, 3, 48-63.
101. Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Soumen Sinhababu, Paul Niklas Ruth, Regine Herbst-Irmer, Dietmar Stalke*, Munmun Ghosh, Mingxing Fu, Lili Zhao, David Casanova, Gernot Frenking*, Brigitte Schwederski, Wolfgang Kaim*, Herbert W. Roesky*. Isolation of Transient Acyclic Germanium(I) Radicals Stabilized by Cyclic Alkyl(amino) Carbenes. J. Am. Chem. Soc. 2019, 141, 1908-1912.
102. Chaoxian Chi#, Sudip Pan#, Luyan Meng, Mingbiao Luo, Lili Zhao, Mingfei Zhou*, Gernot Frenking*. Alkali Metal Covalent Bonding in Nickel Carbonyl Complexes ENi(CO)3−. Angew. Chem. Int. Ed. 2019, 58, 1732-1738.
103. Qian Wang#, Sudip Pan#, Yan-Bo Wu#, Guohai Deng, Jian-Hong Bian, Guanjun Wang, Lili Zhao, Mingfei Zhou*, Gernot Frenking*. Transition-Metal Chemistry of Alkaline-Earth Elements: The Trisbenzene Complexes M(Bz)3 (M=Sr, Ba). Angew. Chem., Int. Ed. 2019, 58, 17365-17374.
104. Qian Wang#, Sudip Pan#, Shujun Lei, Jiaye Jin, Guohai Deng, Guanjun Wang, Lili Zhao, Mingfei Zhou*, Gernot Frenking*. Octa-coordinated alkaline earth metal–dinitrogen complexes M(N2)8 (M=Ca, Sr, Ba). Nature Commun. 2019, 10, 3375-3382.
105. Soumen Sinhababu, Subrata Kundu, Mujahuddin M. Siddiqui, Alexander N. Paesch, Regine Herbst-Irmer, Brigitte Schwederski, Pinaki Saha, Lili Zhao*, Gernot Frenking*, Wolfgang Kaim*, Dietmar Stalke*, Herbert W. Roesky*. Synthesis of cAAC stabilized biradical of “Me2Si” and “Me2SiCl” monoradical from Me2SiCl2 – an important feedstock material. Chem. Commun. 2019, 55, 4534-4537.
106. Tonghao Zhu, Xiaochen Zhang, Xianlu Cui, Zeyu Zhang, Hui Jiang, Shanshan Sun, Lili Zhao, Kai Zhao*, Teck Peng Loh*. Direct C(sp2)-H Arylsulfonylation of Enamides via Iridium(III)-Catalyzed Insertion of Sulfur Dioxide with Aryldiazonium Tetrafluoroborates. Adv. Synth. Catal. 2019, 361, 3593-3598.
107. Dandan Jiang, Qianqian Li, Mingxing Fu, Xuefei Zhao, Qingyong Meng, Lili Zhao*. Mechanistic Insight into the Highly Regioselective Ni(0)-Catalyzed [2+2] Self-cycloaddition of Electron-Deficient Allenoates. Catal. Sci. & Technol. 2019, 9, 1273-1278.
108. Chaoxian Chi#, Sudip Pan#, Jiaye Jin, Luyan Meng, Mingbiao Luo, Lili Zhao, Mingfei Zhou* and Gernot Frenking*, Octacarbonyl Ion Complexes of Actinides [An(CO)8]+/− (An=Th, U) and the Role of f Orbitals in Metal–Ligand Bonding. Chem. Eur. J. 2019, 25, 11772-11784.
109. Jiaye Jin#, Sudip Pan#, Xiaoyang Jin, Shujun Lei, Lili Zhao*, Gernot Frenking*, Mingfei Zhou*. Octacarbonyl Anion Complexes of the Late Lanthanides Ln(CO)8− (Ln=Tm, Yb, Lu) and the 32-Electron Rule. Chem. Eur. J. 2019, 25, 3229-3234.
110. Ge Qu#, Mingxing Fu#, Lili Zhao, Beibei Liu, Pi Liu, Wenchao Fan, Jun-An Ma, Zhoutong Sun*. Computational Insights into the Catalytic Mechanism of Bacterial Carboxylic Acid Reductase. J. Chem. Inf. Model. 2019, 59, 832-841.
111. Wei Su, Sudip Pan, Xiong Sun, Lili Zhao*, Gernot Frenking*, Congqing Zhu*. Cerium–carbon dative interactions supported by carbodiphosphorane. Dalton Trans. 2019, 48, 16108-16114.
112. Qing Wang, Mingxing Fu, Xiaojun Li, Runfeng Huang, Rainer E Glaser, Lili Zhao*. Aluminum alkoxy-catalyzed biomass conversion of glucose to 5-hydroxymethylfurfural: Mechanistic study of the cooperative bifunctional catalysis. J. Comput. Chem. 2019, 40, 1599-1608.
113. Kimon Flosdorf, Dandan Jiang, Lili Zhao*, Bernhard Neumüller, Gernot Frenking*, Istemi Kuzu*. An Experimental and Theoretical Study of the Structures and Properties of [CDPMe-Ni(CO)3] and [Ni2(CO)4(µ2-CO)(µ2-CDPMe)]. Eur. J. Inorg. Chem. 2019, 2019, 4546-4554.
2018
114. Xuan. Wu#, Lili Zhao#, Jiaye. Jin, Sudip. Pan, Wei. Li, Xiaoyang. Jin, Guanjun. Wang, Mingfei. Zhou*, Gernot. Frenking*. Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, Ba) that mimic transition metals. Science. 2018, 361, 912-916.
115. Lili Zhao, Moritz von Hopffgarten, Diego M. Andrada, Gernot Frenking*. Energy decomposition analysis. WIRE: Comput. Mol. Sci. 2018, 8, e1345.
116. Ting-Hsuan Wang, Ram Ambre, Qing Wang, Wei-Chih Lee, Pen-Cheng Wang, Yuhua Liu, Lili Zhao*, Tiow-Gan Ong*. Nickel-Catalyzed Heteroarenes Cross Coupling via Tandem C–H/C–O Activation. ACS Catalysis. 2018, 8, 11368-11376.
117. Xuan. Wu#, Lili Zhao#, Dandan Jiang, Israel Fernández, Robert Berger, Mingfei Zhou*, Gernot Frenking*. Barium as Honorary Transition Metal in Action: Experimental and Theoretical Study of Ba(CO)+ and Ba(CO)−. Angew. Chem., Int. Ed. 2018, 57, 3974-3980.
118. Wei Su, Sudip Pan, Xiong Sun, Shuao Wang, Lili Zhao*, Gernot Frenking*, Congqing Zhu*. Double dative bond between divalent carbon(0) and uranium. Nature Commun. 2018, 9, 4997.
119. Qiyang Li, Xiuju Wu, Xiaoli, Huang, Yangjun Deng, Nanjian Chen, Dandan Jiang, Lili Zhao*, Zhihua Lin*, Yonggang Zhao*. Tailoring the Fluorescence of AIE-Active Metal–Organic Frameworks for Aqueous Sensing of Metal Ions. ACS Appl. Mater. Interfaces. 2018, 10, 3801-3809.
120. Sudip Pan*, Susmita Kar, Ranajit Saha, Edison Osorio, Ximena Zarate, Lili Zhao*, Gabriel Merino*, Pratim K. Chattaraj*. Boron Nanowheel with an Axle Containing Noble Gas Atoms: Viable Noble Gas bound MB10- Clusters (M = Nb, Ta). Chem -Eur J. 2018, 24, 3590-3598.
121. Sudip Pan, Lili Zhao*, H. V. Rasika Dias*, Gernot Frenking*. Bonding in Binuclear Carbonyl Complexes M-2(CO)(9) (M = Fe, Ru, Os). Inorg. Chem. 2018, 57, 7780-7791.
122. Sudip Pan*, Jose Luis Cabellos, Mesias Orozco-Ic, Pratim K. Chattaraj, Lili Zhao*. Gabriel Merino*, Planar pentacoordinate carbon in CGa5+ derivatives. Phys. Chem. Chem. Phys. 2018, 20, 12350-12355.
123. Gourhari Jana, Sudip Pan*, Edison Osorio, Lili Zhao*, Gabriel Merino, Pratim K. Chattaraj*. Cyanide–isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au). Chem. Phys. 2018, 20, 18491-18502.
124. Wan-Lu Li, Jun-Bo Lu, Lili Zhao, Robert Ponec*, David L Cooper, Jun Li*, Gernot Frenking*.Electronic Structure and Bonding Situation in M2O2 (M = Be, Mg, Ca) Rhombic Clusters. J. Phys. Chem. A. 2018, 122, 2816-2822.
125. Sudip Pan*, Lili Zhao*, and Gabriel Merino*. Improvement in Hydrogen Binding Ability of closo-Dicarboranes via Functionalization and Designing of Extended Frameworks . J Mol. Model. 2018, 24, 307.
2017
126. Lili Zhao, Markus Hermann, Nicole Holzmann, Gernot Frenking*. Dative Bonding in Main Group Compounds. Coord. Chem. Rev. 2017, 344, 163-204.
127. Wen-Ching Chen*, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking*, Tiow-Gan Ong*. Carbodicarbenes: Unexpected π-Accepting Ability during Reactivity with Small Molecules. J. Am. Chem. Soc. 2017, 139, 12830-12836.
128. Lili Zhao#, Bimal Pudasaini#, Alexander Genest, James D Nobbs, Choon Heng Low, Ludger Paul Stubbs, Martin van Meurs*, Notker Rösch*. Palladium-Catalyzed Hydroxycarbonylation of Pentenoic Acids. Computational and Experimental Studies on the Catalytic Selectivity. ACS Catalysis. 2017, 7, 7070-7080.
129. Zhong-hua Cui, Wen-sheng Yang, Lili Zhao*, Yi-hong Ding*, Gernot Frenking*. Unusually Short Be-Be Distances With and Without a Bond in Be2F2 and in Molecular Discuses Be2B8 and Be2B7- . Angew. Chem., Int. Ed. 2016, 55, 7841-7846.
130. Yongwei Huang, Xiaotian Liu, Qing Wang, Jiya Fu*, Lili Zhao*, Zhonghua Liu*, Dongzhu Jin. Highly responsive ethylenediamine vapor sensor based on a perylenediimide-camphorsulfonic acid complex via ionic self-assembly. J. Mater. Chem. C. 2017, 5, 7644-7651.
131. Martin M.Juckel, Jamie Hicks, Dandan Jiang, Lili Zhao*, Gernot Frenking*, Cameron Jones*. An acyclic zincagermylene: rapid activation of dihydrogen at sub-ambient temperature. Chem Commun. 2017, 53, 12692-12695.
132. Guocang Wang, Tharun T. Ponduru, Qing Wang, Lili Zhao*, Gernot Frenking*, Dias, H. V. Rasika*. Heterobimetallic Complexes Featuring Fe(CO)5 as a Ligand on Gold. Chem -Eur J. 2017, 23, 17222-17226.
133. Shimin Chen, Bin Li, Xiaoping Wang, Yanting Huang, Jiancheng Li, Hongping Zhu*, Lili Zhao*, Gernot Frenking*, Herbert W Roesky*. A C(sp2)−H Dehydrogenation of Heteroarenes and Arenes by a Functionalized Aluminum Hydride. Chem -Eur J. 2017, 23, 13633-13637.
134. Zhuang Wu, Jian Xu, Liubov Sokolenko, Yurii L. Yagupolskii, Ruijuan Feng, Qian Liu, Yan Lu, Lili Zhao*, Israel Fernández, Gernot Frenking*, Tarek Trabelsi, Joseph S Francisco*, Xiaoqing Zeng*,. Parent Thioketene S-Oxide H2CCSO: Gas-Phase Generation, Structure, and Bonding Analysis. Chem -Eur J. 2017, 23, 16566-16573.
135. Dayne. C. Georgiou#, Lili Zhao#, David J. D. Wilson, Gernot. Frenking*, Jason. L. Dutton*. NHC-Stabilised Acetylene—How Far Can the Analogy Be Pushed? Chem. -Eur. J. 2017, 2926-2934.
136. Qingnan Zhang#, Wan-Lu. Li#, Lili Zhao#, M. Chen, M. Zhou, Jun. Li*, Gernot. Frenking*. A Very Short Be–Be Distance but No Bond: Synthesis and Bonding Analysis of Ng–Be2O2–Ng′ (Ng, Ng′=Ne, Ar, Kr, Xe). Chem. -Eur. J. 2017, 2035-2039.
137. Wei-Chih Shih, Yun-Ting Chiang, Qing Wang, Ming-Chun Wu, Glenn P. A.Yap, Lili Zhao*, Tiow-Gan Ong*. Invisible Chelating Effect Exhibited between Carbodicarbene and Phosphine through π–π Interaction and Implication in the Cross-Coupling Reaction. Organometallics. 2017, 36, 4287-4297.
138. Jiaye Jin#, Lili Zhao#, Xiaonan Wu, Wei Li, Yuhong Liu, Diego M. Andrada, Mingfei Zhou*, Gernot Frenking*. Dicarbonyls of Carbon and Methylidyne Cations. J. Phys. Chem. A. 2017, 121, 2903-2910.
139. Lili Zhao, Wolfgang Petz*, Gernot Frenking*, Istemi Kuzu, Bernhard Neumuller*. Synthesis and bonding model of chelate stabilized [Ph2P(CH2)nPPh2CF2]2+ (n=2, 3) dications. J. Fluorine Chem. 2017, 196, 72-80.
140. Lili Zhao, Rafael. Grande-Aztatzi, Cina. Forouton-Nejad*, Jesus. M. Ugalde*, Gernot. Frenking*. Aromaticity, the Hückel 4 n+2 Rule and Magnetic Current. Chem. Select. 2017, 2, 863-870.
2016及以前
141. Lili Zhao, Fang Huang, Gang Lu, Zhi-Xiang Wang*, Paul von Ragué Schleyer*. Why the Mechanisms of Digermyne and Distannyne Reactions with H2 Differ so Greatly? J. Am. Chem. Soc. 2012, 134, 8856-8868.
142. Wen-Ching Chen, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking*, Tiow-Gan Ong*. Carbodicarbenes: Unexpected π-Accepting Ability during Reactivity with Small Molecules. J. Am. Chem. Soc. 2017, 139, 12830-12836.
143. Xianghua Yang, Lili Zhao, Thomas Fox, Zhi-Xiang Wang, Heinz Berke*. Transfer Hydrogenation of Imines with Ammonia–Borane: A Concerted Double-Hydrogen-Transfer Reaction. Angew. Chem. Int. Ed. 2010, 49, 2058-2062.
144. Zhi-Xiang Wang*. Lili Zhao, Gang Lu, Haixia Li, Fang Huang. Computational Design of Metal-Free Molecules for Activation of Small Molecules, Hydrogenation, and Hydroamination (book series). Top. Curr. Chem. 2013, 332, 231-66.（2012）
145. Lili Zhao, Markus Hermann, Cameron Jones*, Gernot Frenking*. Reaction Mechanism of the Hydrogermylation/ Hydrostannylation of Unactivated Alkenes with Two-Coordinate E(II) Hydrides (E=Ge, Sn). A Theoretical Study. Chem. -Eur. J. 2016, 22, 11728-11735.
146. Lili Zhao*, Cameron Jones*, Gernot Frenking*. Reaction Mechanism of the Symmetry-Forbidden [2+2] Addition of Ethylene and Acetylene to Amido-Substituted Digermynes and Distannyes Ph2N-EE-NPh2, (E=Ge, Sn). A Theoretical Study. Chem.-Eur. J. 2015, 21, 12405-12413.
147. Lili Zhao, Xiang Yu Chen, Song Ye, Zhi-Xiang Wang*. Computational Mechanistic Study of PMe3 and N-Heterocyclic Carbene Catalyzed Intramolecular Morita-Baylis-Hillman-Like Cycloalkylations: The Origins of the Different Reactivity. J. Org. Chem. 2011, 76, 2733-2743.
148. Lili Zhao, Gang Lu, Fang Huang, Zhi-Xiang Wang*. A Computational Experiment to Study Hydrogenations of Various Unsaturated Compounds Catalyzed by a Rationally Designed Metal-free Catalyst. Dalton Trans. 2012, 41, 4674-4684.
149. Lili Zhao, Haixia Li, Gang Lu, Fang Huang, Chenggen Zhang, Zhi-Xiang Wang*. Metal-free catalysts for hydrogenation of both small and large imines: a computational experiment. Dalton Trans. 2011, 40, 1929-1937.
150. Lili Zhao, Haixia Li, Gang Lu, Zhi-Xiang Wang*. Computational design of metal-free catalysts for catalytic hydrogenation of imines. Dalton Trans. (cover paper). 2010, 39, 4038-4047.
151. Lili Zhao, Mingwei Wen, Zhi-Xiang Wang*. Reaction Mechanism of Phosphine-Catalyzed [4+2] Annulations between α-Alkylallenoates and Activated Alkenes: A Computational Study. Eur. J. org. Chem. 2012, 19, 3587-3597.
152. Gang Lu, Lili Zhao, Haixia Li, Fang Huang, Zhi-Xiang Wang*. Reversible Heterolytic Methane Activation of Metal-Free Closed-Shell Molecules: A Computational Proof-of-Principle Study. Eur. J. Inorg. Chem. 2010, 15, 2254-2260.
153. Lili Zhao, Cheng-chau Chiu, Alexander Genest, Notker Roesch*. DFT cluster model study of Mo-V-O-type mixed-metal oxides. Comput. Theor. Chem. 2014, 1045, 57-65.
154. Haixia Li, Lili Zhao, Gang Lu, Fang Huang, Zhi-Xiang Wang*. Catalytic metal-free ketone hydrogenation: a computational experiment. Dalton Trans. 2010, 39, 5519-5526.
155. Gang Lu, Haixia Li, Lili Zhao, Fang Huang, P.v R Schleyer, Zhi-Xiang Wang*. Designing Metal-Free Catalysts by Mimicking Transition-Metal Pincer Templates. Chem. -Eur. J. 2011, 17, 2038-2043.
156. Gang Lu, Haixia Li, Lili Zhao, Fang Huang, Zhi-Xiang Wang*. Computationally Designed Metal-Free Hydrogen Activation Site: Reaching the Reactivity of Metal-Ligand Bifunctional Hydrogenation Catalysts. Inorg. Chem. 2009, 49, 295-301.
157. Cheng-chau Chiu, T. Vogt, Lili Zhao, Alexander Genest, Notker Roesch*. Structure and Electronic Properties of MoVO Type Mixed-Metal Oxides – A Combined View by Experiment and Theory. Dalton Trans, 2015, 44, 13778-13795.
158. Bo Xu*, Jiping Liu*, Lili Zhao, Lili Yan. Theoretical study on the structure and stability of aluminum hydride (Al (n) H-3n ) clusters. J. Mater. Sci. 2013, 48, 2647-2658.
159. Haixia Li, Lili Zhao, Gang Lu, Yirong Mo, Zhi-Xiang Wang*. Insight into the relative reactivity of ‘‘Frustrated Lewis pairs’’ and stable carbenes in activating. Phys. Chem. Chem. Phys. 2010, 12, 5268-5275.
160. Zhi-Xiang Wang*, Gang Lu, Haixia Li, Lili Zhao. Encumbering the intramolecular pi donation by using a bridge: A strategy for designing metal-free compounds to hydrogen activation. Chin. Sci. Bull. 2010, 55, 239-245.
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