邮箱: ias_llzhao@njtech.edu.cn
赵莉莉, 博士，教授，博士生导师，洪堡学者，江苏特聘教授。2007年毕业于河南大学，获得学士学位。2012年毕业于中国科学院研究生院，获得博士学位。2012-2014年在新加坡科技局（A*STAR）高性能计算研究院（IHPC）任职科学家（Scientist I）。2014-2016年入选德国洪堡学者（Humboldt Fellow），在德国马尔堡大学（Philipps-Universität Marburg）从事博士后研究工作。2016年11月加入南京工业大学，2019年获聘“江苏特聘教授”。
研究方向：主要从事计算化学方向的研究工作，包括研究催化反应机理、分子设计/催化剂设计、化学键分析、探索化学键的本质等
学术成绩：赵莉莉教授主要从事计算化学方向的研究工作，在分子设计/催化剂设计、催化机理、探索新型成键方式、研究卡本的结构及反应活性等方面取得了一些创新性研究成果，迄今已在Science、Nature Chem.、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130余篇。2014入选德国洪堡学者，2019年获聘江苏特聘教授，2020年荣获霍英东教育基金会第十七届高等院校青年教师奖三等奖。入职以来，主持了国家自然科学基金青年项目、面上项目、江苏省自然科学基金青年项目、优秀青年项目、江苏特聘教授基金项目等。应邀参加国际国内学术会议并做邀请报告20余次。
目前主持项目：国家自然科学基金面上项目、江苏省自然科学基金优秀青年项目
2023
131. D. Wang, C. Zhai, Y. Chen, Y. He, X.-d. Chen, S. Wang, L. Zhao*, G. Frenking*, X. Wang, G. Tan*, An isolable germylyne radical with a one-coordinate germanium atom Nature Chem. 2023, 15, 200-205.
130. X. Wang, B. Lei, Z. Zhang, M. Chen, H. Rong, H. Song, L. Zhao*, Z. Mo*, Isolation and characterization of bis(silylene)-stabilized antimony(I) and bismuth(I) cations Nature Commun. 2023, 14, 2968.
129. M. Liu, X. Yang, Q. Sun, T. Wang, R. Pei, X. Yang, Y. Zhao, L. Zhao*, G. Frenking*, X. Wang*, The Lewis acid-mediated radical stabilization and dynamic covalent bonding: tunable, reversible and photocontrollable Angew. Chem., Int. Ed. 2023, 62, e202300068.
128. M. Chen, Z. Zhang, Z. Qiao, L. Zhao*, Z. Mo*, An Isolable Bis(Germylene)-Stabilized Plumbylone Angew. Chem., Int. Ed. 2023, 62, e202215146.
127. R. Liu, L. Qin, Z. Zhang, L. Zhao*, F. Sagan, M. Mitoraj*, G. 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.
126. L. Qin, Z. Zhang, R. Liu, M. Zhou, L. Zhao*, A computational mechanistic study of the cleavage of sulfur-sulfur bond by Frustrated Lewis Pairs Tetrahedron Letters 2023, 154411.
125. C. Zhang, H. Bai, J. Hu, K. Guo, L. Zhao*, Computationally rational design of metal-involving halogen bonds with π-covalency: Structures and bonding analysis J. Comput. Chem. 2023, 44, 480-488.
124. H.-X. Li, Z.-H. Cui, D. Jiang, L. Zhao*, S. 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.
123. D. Jiang, M. Ghara, S. Pan, L. Zhao*, P. K. 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
122. S. Xu, D. Jiang, Z. Peng, L. Hu, T. Liu, L. Zhao*, J. Zhao*, Ynamide-Mediated Peptide Bond Formation: Mechanistic Study and Synthetic Applications Angew. Chem., Int. Ed. 2022, e202212247.
121. D. Wang, C. Zhai, Y. Chen, Y. He, X.-d. Chen, S. Wang, L. Zhao*, G. Frenking*, X. Wang, G. Tan*, An isolable germylyne radical with a one-coordinate germanium atom Nat. Chem. 2022. DOI: 10.1038/s41557-022-01081-1
120. B. S. Aweke, C.-H. Yu, M. Zhi, W.-C. Chen, G. P. A. Yap, L. Zhao*, T.-G. Ong*, A Bis-(carbone) Pincer Ligand and Its Coordinative Behavior toward Multi-Metallic Configurations Angew. Chem., Int. Ed. 2022, 61, e202201884.
119. J. Chen, Z. Zhu, J. Cai, M. Cao, F. Sha, S. Tao, H. Yang, H. Gan, H. Wu, F. Cao*, L. Zhao*, P. 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.
118. 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
117. M. Zhong, X. Cui, B. Wu, G.-X. Wang, W.-X. Zhang, J. Wei*, L. Zhao*, Z. Xi*, Dinitrogen Functionalization Affording Structurally Well-Defined Cobalt Diazenido Complexes CCS Chemistry 2022, 4, 532-539.
116. L. Zhao*, S. Pan, G. Frenking*, Energy Decomposition Analysis of the Chemical Bond: Scope and Limitation in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2022.
115. L. Zhao*, S. Pan, G. Frenking*, The nature of the polar covalent bond J. Chem. Phys. 2022, 157, 034105.
114. R. Huang, J. Cai, L. Yao, Y. Bai, K. Guo, L. Zhao*, Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes J. Comput. Chem. 2022, 43, 440-447.
113. C. Ding, L. Yao, L. Zhao*, G. 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+) Phys. Chem. Chem. Phys. 2022, 24, 16732-16745.
112. Y.-H. Deng, L. Qin, R. Li, Y.-B. Wang, J.-Y. Zhu, J.-Y. Fu*, C.-B. Zhang*, L. Zhao*, Construction of an Axially Chiral Fluorene Nitrile-Based Framework via Benzannulation of Indene Diene with Benzoylacetonitrile Org. Lett. 2022, 24, 8277-8282.
111. J. Cai, M. Zhi, J. Hu, T. Pu, K. Guo, L. Zhao*, Mechanistic study of the bismuth mediated fluorination of arylboronic esters and further rational design RSC Advances 2022, 12, 24208-24216.
110. C. Qian, Y. Ma, Y. Zhang, L. Yuan, D. Zhang, L. Zhao*, J. Luo, X. Wang*, A multi-input/multi-output molecular system based on lanthanide(iii) complexes Inorg. Chem. Front. 2022, 9, 2668-2675.
109. M. Nazish, H. Bai, C. M. Legendre, R. Herbst-Irmer, L. Zhao*, D. Stalke*, H. W. Roesky*, A neutral vicinal silylene/phosphane supported six-membered C2PSiAu2 ring and a silver(i) complex Chem. Commun. 2022, 58, 12704-12707.
108. Z. Liu, A. I. McKay, L. Zhao, C. M. Forsyth, V. Jevtović, M. Petković, G. Frenking, D. Vidović, Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source J. Am. Chem. Soc. 2022, 144, 7357-7365.
107. J.-Y. Tao, Q.-H. Zhang, T.-H. Zhu, X.-W. Xu, K. Ni, Q. Zhao, Z.-B. Qin, Y. Zhang, L. Zhao, K. Zhao, Visible-light-initiated regio- and stereoselective C(sp2)–H phosphorylation of enamides under transition-metal-free conditions Org. Chem. Front. 2022, 9, 6540-6546.
106. F. Zhang, X. Zhao, J. Zhang, L. Zhao, L. Li, J. Yang, H. Li, H. Luo, Electrochemically Induced Regio- and Stereoselective (E)-β-C(sp2)−H Trifluoromethylation and Arylsulfonylation of Enamides Adv. Synth. Catal. 2022, 364, 4036-4042.
105. Lili Zhao, Minna Zhi, and Gernot Frenking, The strength of a chemical bond. Int. J. Quantum Chem. 2022. 122, e26773.
2021
104. Y.-q. Liu, M.-h. Wang, R. Huang, L. Zhao*, Z.-h. Cui*, E-E triple bonds (E = Group 13) promoted by charge transfer from alkali metals New Journal of Chemistry 2021, 45, 18392-18399.
103. 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.
102. C. McManus, J. Hicks, X. Cui, L. Zhao*, G. Frenking*, J. M. Goicoechea*, S. Aldridge*, Coinage metal aluminyl complexes: probing regiochemistry and mechanism in the insertion and reduction of carbon dioxide Chem. Sci. 2021, 12, 13458-13468.
101. S. Pan, G. Merino*, L. Zhao*, in Chemical Reactivity in Confined Systems, 2021, pp. 239-261.
100. 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. Nature Chemistry 2021, 13, 89-93.
99. 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.
98. 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.
97. 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.
96. 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.
95. 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.
94. 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.
93. 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.
92. 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.
91. 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
90. Z.-h. Cui*, Y.-q. Liu, R. Huang, M.-h. Wang, B. Yan, Lili Zhao*, Linear group 13 E-E triple bonds Phys. Chem. Chem. Phys. 2021, 23, 11611-11615.
89. Xiaoyang Jin, Yuna Bai, Yangyu Zhou, Guanjun Wang, Lili Zhao, Mingfei Zhou*, and Gernot Frenking*, Highly Coordinated Heteronuclear Calcium-Iron Carbonyl Cation Complexes [CaFe(CO)n]+ (n = 5-12) with d-d Bonding, Angew. Chem., Int. Ed. 2021, 60, 13865-13870.
88. 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, Chemical Engineering Science. 2021,245,116858.
87. 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.
86. 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.
85. 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.
84. 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.
83. 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
82. 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 Communications. 2020, 11, 3441.
81. 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.
80. 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.
79. 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.
78. 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.
77. 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.
76. 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.
75. 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.
74. 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
73. 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
72. 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
71. 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.
70． 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.
69. 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 Journal of Chemistry. 2020, 44, 17705-17713.
68. Lili Zhao, Chaoqun Chai, Wolfgang Petz*, and Gernot Frenking*, Carbones and Carbon Atom as Ligands in T ransition Metal Complexes. Molecules. 2020, 25, 4943.
67. 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.
66. 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.
65. 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
64. 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.
63. 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.
62. 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.
61. 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.
60. 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.
59. 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.
58. 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.
57. 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). Nat. Comm. 2019, 10, 3375-3382.
56. 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.
55. 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.
54. 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.
53. C. Chi, S. Pan, J. Jin, L. Meng, M. Luo, Lili Zhao, M. Zhou, G. 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.
52. 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.
51. 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.
50. 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.
49. 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.
48. 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
47. Xuan. Wu#, Lili Zhao#(共同一作), 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.
46. Lili Zhao, Moritz von Hopffgarten, Diego M. Andrada, Gernot Frenking*. Energy decomposition analysis. WIRE: Comput. Mol. Science. 2018, 8, e1345.
45. 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 Catal. 2018, 8, 11368-11376.
44. Xuan. Wu#, Lili Zhao#(共同一作), 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.
43. Wei Su, Sudip Pan, Xiong Sun, Shuao Wang, Lili Zhao*, Gernot Frenking*, Congqing Zhu*. Double dative bond between divalent carbon(0) and uranium. Nat. Comm. 2018, 9, 4997.
42. 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.
41. 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.
40. 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.
39. 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.
38. 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). Phys. Chem. Chem. Phys. 2018, 20, 18491-18502.
37. 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.
36. 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
35. Lili Zhao, Markus Hermann, Nicole Holzmann, Gernot Frenking*. Dative Bonding in Main Group Compounds. Coord. Chem. Rev. 2017, 344, 163-204.
34. 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.
33. 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.
32. 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.
31. 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.
30. 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.
29. 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.
28. 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.
27. 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*, Zeng, Xiaoqing*. Parent Thioketene S-Oxide H2CCSO: Gas-Phase Generation, Structure, and Bonding Analysis. Chem -Eur J. 2017, 23, 16566-16573.
26. 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.
25. 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.
24. 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.
23. 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.
22. 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.
21. 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
20. 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.
19. 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.
18. 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.
17. 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.
16. 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.
15. 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.
14. 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.
13. 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.
12. 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.
11. 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.
10. Lili Zhao, Wen Mingwei, 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.
9. 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.
8. 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.
7. 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.
6. 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.
5. 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. 2010, 49, 295-301.
4. 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.
3. 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.
2. 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.
1. 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. 2009, 55, 239-245.
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