趙莉莉，女，南京工業大學教授。碩士生導師。
基本介紹
- 中文名：趙莉莉
- 國籍：中國
- 民族：漢
- 出生地：河南
- 畢業院校：中國科學院研究生院
- 職業：教師
個人簡歷,研究方向,學術成績,代表性論文,
個人簡歷
2016年至今 南京工業大學，先進化學製造研究院，教授
2014-2016年德國馬爾堡菲利普大學，化學系，計算化學，洪堡學者(洪堡博士後)
2012-2014年新加坡科技研究局(A*STAR)，高性能計算研究院(IHPC)，計算化學，科學家
2007-2012年中國科學院研究生院，化學與化學工程學院，物理化學/計算化學，理學博士
2003-2007年河南大學，化學化工學院，化學，理學學士
研究方向
1.理論計算從頭設計催化劑:用於小分子活化和非金屬催化氫化反應。
2.研究與能源、環境友好相關的化學反應機理：包括有機催化,含過渡金屬或不含過渡金屬催化，生物質催化轉化，生物酶催化轉化，以及不含催化劑的化學反應等。
3.發展先自然軌道能量分解分析（EDA-NOCV）方法，探索新的化學成鍵規律。
學術成績
主要從事計算化學方向的研究工作，在非金屬氫化催化劑的從頭設計、化學反應機理、碳族重元素炔類化合物的結構及反應活性、混合金屬氧化物材料的結構和性質、設計新型分子結構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內容。迄今為止公開發表國際SCI論文50餘篇。其中以第一作者或通訊作者在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.,等國際知名綜合性期刊上發表論文30多篇，參與書籍編寫1篇（book series: Top. Curr. Chem.）。
代表性論文
2019—
54.Xuan W , Lili Z , Jiaye J , et al. Observation of alkaline earth complexes M(CO)\r,8\r, (M = Ca, Sr, or Ba) that mimic transition metals. Science, 2018, 361(6405):912-916.
53.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.
52.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.
51. 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.
50. 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, doi:10.1002/jcc.25812.
49. 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.
48. 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.
2018-2019
47. 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.
46. 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.
45.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.
44.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.
43.Lili Zhao, Moritz von Hopffgarten, Diego M. Andrada, Gernot Frenking*.Energy decomposition analysis.WIRE: Comput. Mol. Science.2018,8, e1345.
42.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.
41.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.
40.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.
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.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.
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.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.
33.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.
32.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, 7070-7080.
31.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.
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.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.
28.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.
27.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.
26.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.
25.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.
24.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.
23.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.
22.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.
21.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.
20.Lili Zhao, Wolfgang Petz*, Gernot Frenking*, Istemi Kuzu, Bernhard Neumuller*. Synthesis and bonding model of chelate stabilized [Ph2P(CH2)nPPh2CF2](n=2, 3) dications.J. Fluorine Chem.2017,196, 72-80.
2016及以前
19.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.
18.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.
17.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.
16.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.
15.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.
14.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.
13.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.
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.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.
9.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.
8.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.
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.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.
5.Fang Huang, Gang Lu,Lili Zhao, Haixia Li, Zhi-Xiang Wang*. The Catalytic Role of N-Heterocyclic Carbene in a Metal-Free Conversion of Carbon Dioxide into Methanol: A Computational Mechanism Study.J. Am. Chem. Soc.2010,132, 12388-12396.
4.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.
3.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.
2.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.
1.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.
