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个人简介

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”。

研究领域

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

近期论文

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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. 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. 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. M. Chen, Z. Zhang, Z. Qiao, L. Zhao*, Z. Mo*, An Isolable Bis(Germylene)-Stabilized Plumbylone Angew. Chem., Int. Ed. 2023, 62, e202215146. 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. 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. 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. 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. 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. 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. 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 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. 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. 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 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. 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. L. Zhao*, S. Pan, G. Frenking*, The nature of the polar covalent bond J. Chem. Phys. 2022, 157, 034105. 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. 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. 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. 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. 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. 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. 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. 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. 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. Lili Zhao, Minna Zhi, and Gernot Frenking, The strength of a chemical bond. Int. J. Quantum Chem. 2022. 122, e26773. 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. 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. 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. S. Pan, G. Merino*, L. Zhao*, in Chemical Reactivity in Confined Systems, 2021, pp. 239-261. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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 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. 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. 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. 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. 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. 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. 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. 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.

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