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月加入万博体育bet ，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 atomNature 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) cationsNature 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 photocontrollableAngew. Chem., Int. Ed.2023, 62, e202300068.
128. M. Chen, Z. Zhang, Z. Qiao,L. Zhao*, Z. Mo*, An Isolable Bis(Germylene)-Stabilized PlumbyloneAngew. 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 atomsChem. 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 PairsTetrahedron Letters2023, 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 inAtomic 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 inAtomic 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 ApplicationsAngew. 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 atomNat. 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 ConfigurationsAngew. 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 precursorGreen 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 Chemistry2022,4, 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 ComplexesCCS Chemistry2022,4, 532-539.
116.L. Zhao*, S. Pan, G. Frenking*, Energy Decomposition Analysis of the Chemical Bond: Scope and Limitation inReference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier,2022.
115.L. Zhao*, S. Pan, G. Frenking*, The nature of the polar covalent bondJ. 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 cyclobutanesJ. 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 BenzoylacetonitrileOrg. 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 designRSC Advances2022,12, 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) complexesInorg. 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) complexChem. 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 SourceJ. 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 conditionsOrg. 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 EnamidesAdv. 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 metalsNew Journal of Chemistry2021,45, 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 calciumScience2021,371, 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 dioxideChem. Sci.2021,12, 13458-13468.
101.S. Pan, G. Merino*,L. Zhao*, inChemical 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 Chemistry2021,13, 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. CaCl2Molten 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 andLili 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*, andLili 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, andLili 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 bondsPhys. 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*, andLili 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*, andLili 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. A2020,124, 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 Be2F2and in Molecular Discuses Be2B8and 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 H2Differ 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, ThomasFox, 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 PMe3and 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, WenMingwei, 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. GangLu,Lili Zhao, HaixiaLi, 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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