论文著作：
2026
1. Ma, Q.; Zhang, S.; Zhang, Q.; Yang, X.; Qin, L.; Zhao, L.*, Mechanistic insights into NHC/Cu catalyzed asymmetric synthesis of spirooxindoles: origins of enantioselectivity and diastereoselectivity. Org. Chem. Front. 2026, 13, 79-89.
2. Zhi, M.; Xu, J.; Yang, X.; Qin, L.; Dong, W.*; Zhao, L.*, Mechanistic Insights into Amide Hydrogenation via Ru–PNNH Metal–Ligand Cooperation: A DFT Study. J. Org. Chem. 2026, 91, 2724-2738.
3. Yu, C.; Yang, X.; Liu, J.; Jiang, L.; Zhao, L.*; Dong, W.*; Jiang, M., Glycerol-enabled glycolysis of TDI-based polyurethane foams for selective recovery of aromatic diamines. Green Chem. 2026, 28 (6), 2834-2845.
4. Zhang, S.; Zhang, Z.; Qin, L.; Ma, Q.; Hu, Y.; Cao, Y.*; Zhao, L.*, Mechanistic insights into CO hydrogenation to methanol mediated by a manganese pincer catalyst: a DFT study. Catal. Sci. Technol., 2026, 16, 469-479.
5. Wang, T.-H.; Shen, J.-S.; Zhu, M.; Aweke, B. S.; Chen, S.-Y.; Weng, Y.-Z.; Pao, C.-W.; Yap, G. P. A.; Chen, P.-Y.*; Zhao, L.*; Ong, T.-G.*; Hung, C.-H.*, Discovery of Switchable Metal- and Ligand-Centered Reactivity via Mechanistic Studies on C-O Activation of Pyridines. Adv. Synth. Catal. 2026, 368 (2), e70184.
6. Sadek, A. H. S.; Xu, A.; Hassan, G. K.; Zhao, L.; Zhang, Y.*, Transformation and detoxification of fluoroquinolone antibiotics by singlet oxygen: A review. Separation and Purification Technology 2026, 380, 135279.
2025
1. Yu-He Xu, Xing Yang, Ya-Nan Yang, Lili Zhao*, Gernot Frenking*, and Zhong-Ming Sun*. Synthesis of triple-decker sandwich compounds featuring a M-M bond through cyclo-Bi5 and cyclo-Sb5 rings. Nat. Chem. 2025, 17, 556-563.
2. Yi-Chen Chan, He-Xin Xiao, Lei Qin, Jiun-Shian Shen, Chen-Rui Yang, Glenn P. A. Yap, Wei-Min Ching, Wen-Ching Chen*, Yun-Wei Chiang*, Gernot Frenking*, Lili Zhao*, Tiow-Gan Ong*. Isolated carbon (I) species featuring a carbone cation radical. Nat. Synth. 2025, 4, 1278-1287.
3. Kecheng Huang, Wei Li, Wooyeol Ryu, Tianqi Xia, Xiangyu Wang, Yuanhang Li, Xuebing Leng, Sun Hee Kim*, Lili Zhao*, Yu Wang*, Liang Deng*. Mononuclear Palladium (I) Halides Stabilized by Bis (di-tert-butylphosphino) ferrocene Ligand. J. Am. Chem. Soc. 2025, 147, 44552-44561.
4. Jianing Zhang, Weitao Guo, Chaoyang Li, Rongyu Yan, Yunlong Qin, Yang Zhao, Yongyuan Gui, Lili Zhao*, Qilin Wang*, Chinese Chemical Letters 2025, 112017.
5. Zuxian Zhang#, Lei Qin#, Zhaokai Ge, Xing Yang, Yonghong Hu, Lili Zhao*. Bonding Analysis of Diazoalkenes and Alkylidene Ketenes: Carbone Analogues or Not?. Inorg. Chem. 2025, 64, 22441-22450.
6. Weitao Guo, Manman Zhu, Ya Hu, Zhexuan Zhang, Rongyu Yan, Gernot Frenking*, Lili Zhao*. Chemical Bonding of Low-Valent Radical Magnesium Species and Computational Design of Low-Valent Radical Calcium Complexes. Inorg. Chem. 2025, 64, 18103-18112.
7. Yue Qiao, Miaomiao Xu, Wei Li, Ya Hu, Jiying Xu, Lei Qin, Kai Guo, Lili Zhao*. Mechanistic Studies of Pd-Catalyzedβ-andγ-C (sp3)-H Arylations and the Computational Design of Bidentate Pyridone Ligands. J. Org. Chem. 2025, 90, 9336-9343.
8. Yihao Zhang, Shuqi Zhang, Jiying Xu, Shuhao Ge, Shipeng Sun, Gernot Frenking, Lili Zhao*. Mechanistic Insights into Copper-Catalyzed Alkene Aminofluorination and Rational Design of a Metal-Free Strategy. J. Org. Chem. 2025, 90, 8601-8613.
9. Qiao-Qiao Peng#, Xing Yang#, Xi-Sha Xue, Juan Liao, Lei Yang, Yong You, Zhen-Hua Wang, Lili Zhao*, Wei-Cheng Yuan*, Jian-Qiang Zhao*. Catalytic enantioselective divergent reaction of thioimidates with naphthols: construction of N, S-acetal-containing tetrasubstituted carbon centers. Org. Chem. Front. 2025, 12, 4514-4524.
10. Ahmed Hamdy Saadeldien Sadek, Ying Chen, Qiqi Zhang, Anlin Xu, Weitao Guo, Lili Zhao*, Yongjun Zhang*. Reaction kinetics and pathways of enrofloxacin transformation by singlet oxygen: Experiments plus DFT calculations. Chem. Eng. Res. Des. 2025, 220, 180-191.
11. Lili Zhao, Qin Ma, Israel Fernández*, and Gernot Frenking*. Aromaticity and antiaromaticity in the cyclic 6π and 4π molecules of carbon and silicon E6H6 and E4H4 (E= C, Si). Phys. Chem. Chem. Phys. 2025, 27, 18555-18566.
12. Lei Qin#, Yue Qiao#, Miaomiao Xu, Wei Li, Shi-Peng Sun, Yonghong Hu, Lili Zhao*. A Computational mechanistic study on the Pd (II)-catalyzed γ-C(sp3)-H lactamization and Further Rational Design. Catal. Sci. Technol. 2025, 15, 1653-1663.
13. Xing Yang, Tianqi Wang, Jiayi Chen, Lili Zhao*, Gernot Frenking*. Chemical bonding in N2O and N3H. Mol. Phys. 2025, e2531237.
14. Zhang, Xu#, Wei Li#, Tianqi Wang, Xurong Cao, Lili Zhao*. Mechanistic Insights into the Pd-Catalyzed Carbonylation of Alkynol for α-Methylene-β-Lactone Formation. Commun Comput Chem. 2025, 7, 104-110.
15. Ting-Hsuan Wang*, Jiun-Shian Shen, Manman Zhu, Bamlaku Semagne Aweke, Sin-Yu Chen, Yin-Zhi Weng, Chih-Wen Pao, Glenn P. A. Yap, Ping-Yu Chen*, Lili Zhao*, Tiow-Gan Ong*, Chen-Hsun Hung*. Discovery of Switchable Metal-and Ligand-Centered Reactivity via Mechanistic Studies on C-O Activation of Pyridines. Adv. Synth. Catal. 2025, 00, e70184.
16. Jun Yang, Ling Lou, Wei Li, Xian-Qiao Zhu, Lili Zhao*, Hong-Xing Cen, and Xiong-Li Liu*. Development of Eagle-Shaped BPE/Phe-2NO Ligands: Switch of Enantioselectivity in Friedel-Crafts Alkylation. Chem - Asian J. 2025, 20, e202500509.
17. Mohd Nazish*, Tim Patten, Xing Yang, Lili Zhao*, Anna Krawczuk*, Gernot Frenking*, and Herbert W. Roesky*. Synthesis and Characterization of a Carbene‐Stabilized Silylene–Phosphinidene. Eur. J. Inorg. Chem. 2025, 28, e202500432.
18. Chuan-Bao Zhang#, Jiying Xu#, Xiao-Qing Wang, Yi-Hang Deng, Pei-Hao Dou, Wen-Li Xu, Qiu-Xia Han, Lili Zhao* and Ji-Ya Fu*. Synthesis of highly substituted 2-hydroxybenzophenones through skeletal clipping of 3-benzofuranones. Chem. Commun. 2025, 61, 5645-5648.
19. Yin-Fu Zhang, Shuqi Zhang, Yan Zhao, Jiying Xu, Xiao-Qing Wang, Qiu-Xia Han, Chuan-Bao Zhang*, Lili Zhao*, Ji-Ya Fu*, Divergent synthesis of polycyclic (aza)fluorenes via condition-controlled tandem reaction of ortho-hydroxyphenyl-substituted indene-dienes. Chem. Commun. 2025, 61, 19907-19911.
20. Q. Le Dé, Y. Zhang, L. Zhao, F. Krischer, K.-S. Feichtner, G. Frenking, V. H. Gessner, Synthesis and Characterization of a Carbene-Stabilized Silylene–Phosphinidene Angew. Chem., Int. Ed. 2025, 64, e202422496.
21. S. Mondal, Y. Zhang, P. Duari, K.-S. Feichtner, A. Das, L. Zhao, G. Frenking, V. H. Gessner, PPh3/Isocyanide and N2/Isocyanide Exchange: Pathways to Isolable Alkali Metal Keteniminyl Anions Angew. Chem., Int. Ed. 2025, 64, e202504325.
2024
22. Lili Zhao, Sudip Pan, Gernot Frenking, Energy Decomposition Analysis of the Chemical Bond: Scope and Limitation, in Comprehensive Computational Chemistry (First Edition) (Eds.: M. Yáñez, R. J. Boyd), Elsevier, Oxford, 2024, 322-361.
23. Lei Qin#, Ruiqin Liu#, Filip Sagan#, Zhaoyin Zhang, Lili Zhao*, Mariusz Mitoraj* and Gernot Frenking*, The strongest dative bond in main-group compounds. Theoretical study of OAeF− (Ae = Be–Ba). Phys. Chem. Chem. Phys. 2024. 26, 24294-24313.
24. Lei Qin#, Yu-qian Liu#, Ruiqin Liu, Xing Yang, Zhong-hua Cui, Lili Zhao*, Sudip Pan*, Stefan Fau* and Gernot Frenking*, Analysis of the Unusual Chemical Bonds and Dipole Moments of AeF− (Ae=Be−Ba): A Lesson in Covalent Bonding. Chem. Eur. J. 2024, 30, e202304136.
25. Zhaoyin Zhang, Qin Ma, Xing Yang, Shuqi Zhang, Kai Guo and Lili Zhao*, A computational mechanistic study on the formation of aryl sulfonyl fluorides via Bi(III) redox-neutral catalysis and further rational design. J. Comput. Chem. 2024, 45, 2979-2990.
26. Yuqing Huang#, Manman Zhu#, Shuqi Zhang, Yue Qiao and Lili Zhao*, A computational mechanistic study on the Ni-catalyzed asymmetric alkynyl propyl hydroxyaminations: origin of enantioselectivity and further rational design.New J Chem. 2024, 48, 12565-12574.
27. Yuna Bai, Anmei Xian, Xing Yang, Ming Zhou, Xuefei Zhao and Lili Zhao*, Mechanistic study of the Ni-catalyzed hydroalkylation of 1,3-dienes: The origins of regio- and enantioselectivities and a further rational design. J. Comput. Chem. 2024, 45, 610-621.
28. Mohd Nazish, Tim Patten, Yuqing Huang, Saroj Kumar Kushvaha, Lili Zhao*, Anna Krawczuk*, Gernot Frenking* and Herbert W. Roesky*, Neutral 4π-electron tetrasilacyclobutadiene contains unusual features of a Möbius-type aromatic ring. Commun. Chem. 2024, 7, 307.
2023
29. Jiao Chen, Jiali Cai, Feng Sha, Wenjun Sun, Xilei Lyu, Yonghui Chang, Fei Cao*, Lili Zhao*, Hongli Wu* and Pingkai Ouyang, Chemo-enzymatic cascades producing 2,5-furandicarboxylic acid precursors viad-gluconate “barbell oxidation” and dehydration. Green Chem. 2023, 25, 7126-7140.
30. Ming Chen#, Zhaoyin Zhang#, Jun Liu, Gongyu Li, Lili Zhao* and Zhenbo Mo*, Isolation and Reactivity of Homoleptic Diphosphene Lead Complexes. Angew. Chem., Int. Ed. 2023, 62, e202312837..
31. Till L. Kalkuhl, Lei Qin, Lili Zhao*, Gernot Frenking* and Terrance J. Hadlington*, On the σ-complex character of bis(gallyl)/digallane transition metal species. Chem. Sci. 2023, 14, 11088-11095.
32. Yuanyuan Qu, Junyuan Hu, Fengzhen Guo, Dong Ji, Yuguang Li, Zhenjiang Li, Yunsheng Xu, Jin Huang*, Lili Zhao* and Kai Guo*, Understanding Alkali Cation-Assisted Ring-Opening Polymerization of Macrocyclic Carbonate: Kinetics and Thermodynamics. Macromolecules 2023, 56, 6790-6797.
33. Cheng-Han Yu, Ka-Chun Au-Yeung, Ruiqin Liu, Chao-Hsien Lee, Dandan Jiang, Bamlaku Semagne Aweke, Chia-Hung Wu, Yu-Jou Wang, Ting-Hsuan Wang, Kien Voon Kong, Glenn P. A. Yap, Wen-Ching Chen*, Gernot Frenking*, Lili Zhao* and Tiow-Gan Ong*, Diversification of the Carbodicarbene Class by Embedding an Anionic Component in its Scaffold. Chem. Eur. J. 2023, 29, e202302886.
34. Dongmin Wang, Wang Chen, Cai Zhai, Lili Zhao*, Shengfa Ye* and Gengwen Tan*, Monosubstituted Doublet Sn(I) Radical Featuring Substantial Unquenched Orbital Angular Momentum. J. Am. Chem. Soc. 2023, 145, 6914-6920.
35. Dongmin Wang, Cai Zhai, Yizhen Chen, Yuhao He, Xiao-dan Chen, Shanle Wang, Lili Zhao*, Gernot Frenking*, Xinping Wang* and Gengwen Tan*, An isolable germylyne radical with a one-coordinate germanium atom. Nat. Chem. 2023, 15, 200-205.
36. Xuyang Wang, Binglin Lei, Zhaoyin Zhang, Ming Chen, Hua Rong, Haibin Song, Lili Zhao* and Zhenbo Mo*, Isolation and characterization of bis(silylene)-stabilized antimony(I) and bismuth(I) cations. Nat. Commun. 2023, 14, 2968.
37. Min Liu#, Xing Yang#, Quanchun Sun, Tao Wang, Runbo Pei, Xingyu Yang, Yue Zhao, Lili Zhao*, Gernot Frenking* and Xinping Wang*, Lewis Acid-Mediated Radical Stabilization and Dynamic Covalent Bonding: Tunable, Reversible and Photocontrollable. Angew. Chem., Int. Ed. 2023, 62, e202300068.
38. Ming Chen#, Zhaoyin Zhang#, Zihao Qiao, Lili Zhao* and Zhenbo Mo*, An Isolable Bis(Germylene)-Stabilized Plumbylone. Angew. Chem., Int. Ed. 2023, 62, e202215146.
39. Ruiqin Liu, Lei Qin, Zhaoyin Zhang, Lili Zhao*, Filip Sagan*, Mariusz Mitoraj* and Gernot 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.
40. Lei Qin, Zhaoyin Zhang, Ruiqin Liu, Ming Zhou and Lili Zhao*, A computational mechanistic study of the cleavage of sulfur-sulfur bond by Frustrated Lewis Pairs. Tetrahedron Lett. 2023, 154411.
41. Congcong Zhang, Han Bai, Junyuan Hu, Kai Guo and Lili Zhao*, Computationally rational design of metal-involving halogen bonds with π-covalency: Structures and bonding analysis. J. Comput. Chem. 2023, 44, 480-488.
42. Hai-Xia Li, Zhong-Hua Cui, Dandan Jiang, Lili Zhao* and Sudip 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.
43. Dandan Jiang, Manas Ghara, Sudip Pan, Lili Zhao* and Pratim Kumar 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
44. Silin Xu#, Dandan Jiang#, Zejun Peng#, Long Hu, Tao Liu, Lili Zhao* and Junfeng Zhao*, Ynamide-Mediated Peptide Bond Formation: Mechanistic Study and Synthetic Applications. Angew. Chem., Int. Ed. 2022, 61, e202212247.
45. Bamlaku Semagne Aweke, Cheng-Han Yu, Minna Zhi, Wen-Ching Chen, Glenn P. A. Yap, Lili Zhao* and Tiow-Gan Ong*, A Bis-(carbone) Pincer Ligand and Its Coordinative Behavior toward Multi-Metallic Configurations. Angew. Chem., Int. Ed. 2022, 61, e202201884.
46. Jiao Chen, Zhenhua Zhu, Jiali Cai, Mengru Cao, Feng Sha, Sha Tao, Hao Yang, Haifeng Gan, Hongli Wu, Fei Cao*, Lili Zhao* and Pingkai 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.
47. 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.
48. 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 2022, 4, 532-539.
49. Lili Zhao*, Sudip Pan and Gernot Frenking*, Energy Decomposition Analysis of the Chemical Bond: Scope and Limitation. In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2022, 2, 322-361.
50. Lili Zhao*, Sudip Pan and Gernot Frenking*, The nature of the polar covalent bond. J. Chem. Phys. 2022, 157, 034105.
赵莉莉
江苏省
研究领域：
精细化工
研究方向：
1. 基于机器学习方法研究均相催化、仿生催化及酶催化体系的反应机理，聚焦催化过程中的热力学、动力学特征及选择性调控机制，推动高效催化剂的理性设计与优化。
2. 采用数据驱动策略开展新型化学键的构筑与功能调控。系统探究化学键的成键本质，并基于新型化学键进行分子设计，并将其应用于惰性分子（如 CO₂、N₂、CH₄）活化与催化转化领域。
所在单位：
南京工业大学
