个人简历

研究方向

2.研究与能源、环境友好相关的化学反应机理：包括有机催化,含过渡金属或不含过渡金属催化，生物质催化转化，生物酶催化转化，以及不含催化剂的化学反应等。

3.发展先自然轨道能量分解分析（EDA-NOCV）方法，探索新的化学成键规律。

4.模拟具有催化性能的混合金属氧化物（MMO）材料，设计新型材料分子。

学术成绩

主要从事计算化学方向的研究工作，在非金属氢化催化剂的从头设计、化学反应机理、碳族重元素炔类化合物的结构及反应活性、混合金属氧化物材料的结构和性质、设计新型分子结构等方面取得了一系列突出的研究成果，形成了有特色的科研方向和内容。迄今为止公开发表国际SCI论文110多篇，其中包括Science, Nature Review Chemistry, Nature Commun. J. Am. Chem. Soc., Angew. Chem., Int. Ed.，ACS Catalysis，Coord. Chem. Rev. WIRE: Comput. Mol. Science ,Chem Commun, Chem. -Eur. J, J. Org. Chem.,等国际知名期刊，参与书籍编写2篇（book series: Top. Curr. Chem.、Chemical Reactivity in Confined Systems）。

主持科研项目

• 江苏省自然科学基金-优青项目（2021.07-2024.06）：基金号: SBK2021030089，50万元

• 国家自然科学基金-面上项目（2020.01-2023.12）：基金号: 21973044，66万元

• 江苏省特聘教授基金（2019.08-2022.08） 100 万元

• 海外及港澳学者合作研究基金（2019.01-2020.12）：基金号: 21828101，18万元

• 国家自然科学基金-青年项目（2017.01-2019.12）：基金号: 21703099，26万元

• 江苏省自然科学基金-青年项目（2016.07-2019.06）：基金号:BK20170964，20万元

代表性论文

2021-

112.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.

111.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.

110. Changqu Lin, Chaoqun Chai, Yuanzhang Li,Jiao Chen, Yanyu Lu, Hongli Wu,Lili Zhao^*b, Fei Cao^*a, 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.

109. Jindian Duan, Yiyang Mao, Anmei Xian, Binsen Rong,Gaochen Xu, Zhenjiang Li,Lili Zhao^*bNing Zhu^*aand Kai Guo^*a.Copper-catalyzed regioselective [3 + 2] annulation of malonate-tethered acyl oximes with isatins.Chem. Commun.2021.57, 3379-3382.

108. Guohai Deng, Sudip Pan, Xuelin Dong,Guanjun Wang,Lili Zhao,Mingfei Zhou,^*[a]and Gernot Frenking^{*[b, c]}.CO-Induced Dinitrogen Fixation and Cleavage Mediated by Boron.Chem -Eur J.2021,27,2131-2137.

107.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.

106.Dandan Jiang, Xiaojun Li, Jiali Cai, Yuna Bai, Lixiong Zhang andLili Zhao^*a.Mechanistic study of the cooperative palladium/Lewis acid-catalyzed transfer hydrocyanation reaction: the origin of the regioselectivity.Dalton Trans.2021,50,1233-1238.

105.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.

104. 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.

103. 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

102. 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 ,2021, 1-20.

101.Gernot Frenking, Xiaoyang Jin, Yangyu Zhou, Guanjun Wang, Yuna Bai,Lili Zhao, and Mingfei Zhou, 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.

100. 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.

99. 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.

98. 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.

97. Tiow-Gan Ong, 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, and Hsuan-Yin Chen, Synergistic Catalysis via Brønsted Acid Modulated Frustrated Lewis Pair-Like Reaction in Carbodicarbene, Angew. Chem., Int. Ed.2021, 60, 19949-19956.

96. 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.

95. 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.

94. 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.

93.Lili Zhao, Minna Zhi, and Gernot Frenking, The strength of a chemical bond. t. J. Quantum Chem.2021.DOI: doi.org/10.1002/qua.26773

92. 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 .2021, 3 ,856

2020-2021

91.Guohai Deng, Sudip Pan, Guanjun Wang,Lili Zhao, Mingfei Zhou*, and Gernot Frenking*, Beryllium Atom Mediated Dinitrogen Activation via Coupling withCarbon Monoxide.Angew. Chem.Int.Ed.2020,59,18201-18207.

90. 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.

89. 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.

88. 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)−HTrifluoroethylation of Enamides with 2,2,2-Trifluoroethyl Iodide.Org. Lett.2020,22,9029-9035.

87.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.

86. 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.

85. XuefeiZhao,Dengmengfei Xiao,Xianlu Cui,ChaoqunChai,Lili Zhao*.Mechanistic insight into the organocalcium-mediated nucleophilic alkylation of benzene and further rational design.Catal.Sci.& Technol.2020,10, 950-958.

84. 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 CarbonylComplexes TM(CO)₈(TM=Zr, Hf) and Ti(CO)₇.Chem. Eur. J.2020,26,10487-10500.

2020-2021

83. Guohai Deng, Sudip Pan, Guanjun Wang,Lili Zhao, Mingfei Zhou*, and Gernot Frenking*, Beryllium Atom Mediated Dinitrogen Activation via Coupling withCarbon 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.

81. 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.

80. 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)−HTrifluoroethylation of Enamides with 2,2,2-Trifluoroethyl Iodide.Org. Lett.2020,22,9029-9035.

79.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.

78. 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.

77. XuefeiZhao,Dengmengfei Xiao,Xianlu Cui,ChaoqunChai,Lili Zhao*.Mechanistic insight into the organocalcium-mediated nucleophilic alkylation of benzene and further rational design.Catal.Sci.& Technol.2020,10, 950-958.

76. 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 CarbonylComplexes TM(CO)₈(TM=Zr, Hf) and Ti(CO)₇.Chem. Eur. J.2020,26,10487-10500.

75. 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

74.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 UsingVersatile Boronic Acid as a Coupling Agent.Chem. Eur. J.2020,26,17021-17026

73.Tharun Teja Ponduru, Guocang Wang, Sai Manoj, Sudip Pan,Lili Zhao, Gernot Frenking*, and H. V. Rasika Dias*.Synthesis and characterization of heterometalliccomplexes involving coinage metals andisoelectronic Fe(CO)₅, [Mn(CO)₅]⁻and[Fe(CO)₄CN]⁻ligands.Dalton Trans.2020,49,8566-8581

72.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.

71．Sudip Pan, Gourhari Jana, Ranajit Saha,Lili Zhao*, and Pratim K. Chattaraj*, Intriguing structural, bonding and reactivityfeatures in some beryllium containing complexes.Phys. Chem. Chem. Phys.2020,22,27476-27495.

70.Zhong-hua Cui, Chen Chen, Qing Wang,Lili Zhao, Meng-hui Wang, and Yi-hong Ding*.Inverse sandwich complexes ofB₇M₂⁻,B₈M₂, andB₉M₂⁺(M=Zr,Hf): The nonclassicalM–Mbonds embedded in monocyclic boron rings.New Journal of Chemistry.2020,44,17705-17713.

69.Lili Zhao, Chaoqun Chai, Wolfgang Petz*, and Gernot Frenking*, Carbones and Carbon Atom as Ligands in T ransitionMetal Complexes.Molecules.2020,25, 4943.

68.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.

67.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 Helixto a Well-Defined Microscopic Morphology Based on a Turbine-likeAromatic Molecule.ACS Omega.2020,5,16612-16618.

66. MingxingFu,SudipPan,LiliZhao*,GernotFrenking*.Bonding Analysis of the Shortest Bond between Two Atoms Heavier than Hydrogen and Helium: O₂²⁺.J. Phys. Chem. A2020,124, 1087-1092.

2019-2020

65.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.

64.Lili Zhao,Sudip Pan, Mingfei Zhou*, Gernot Frenking*. Response to Comment on “Observation of alkaline earthcomplexes M(CO)₈(M = Ca, Sr, or Ba) that mimic transitionmetals”.Science,2019,365,eaay5021.

63.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.

62.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.

61.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 byCyclic Alkyl(amino) Carbenes.J. Am. Chem. Soc.2019,141, 1908-1912.

60. 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.

59.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.

58.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.

57.Soumen Sinhababu, Subrata Kundu, Mujahuddin M.Siddiqui, Alexander N.Paesch, Regine Herbst-Irmer, BrigitteSchwederski, 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.

56.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.

55.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.

54.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.

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.WeiSu,SudipPan,XiongSun,Lili Zhao*,Gernot Frenking*, CongqingZhu*.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 [CDP^Me-Ni(CO)₃] and [Ni₂(CO)₄(µ²-CO)(µ²-CDP^Me)].Eur. J. Inorg. Chem.2019,2019, 4546-4554

2018-2019

47.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.

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.ACSCatal.2018,8, 11368-11376.

44.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.

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*, andGabriel Merino*.Improvement in Hydrogen Binding Ability of closo-Dicarboranes via Functionalization and Designing of Extended Frameworks.J Mol. Model.2018,24,307.

2017–2018

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^#, BimalPudasaini^#,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, QingWang,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^#, XiaonanWu, 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 ofVarious 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, AlexanderGenest, 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.

赵莉莉 教授

Email:ias_llzhao@njtech.edu.cn