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Zhengzhou University

College of Chemistry and Molecular Engineering


Physical chemistry

Dr.Donghui Wei

Publisher: Publish Date:September 30, 2018 Read Count:

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   Donghui Wei was born in 1983 in Henan, China. He graduated from Zhengzhou University (2006) and received his Ph.D. (2012) from Zhengzhou University. During the Ph.D., he studied as a visting scholar (2010-2012) with Professor Chang-Guo Zhan as advisor in University of Kentucky, America. Subsequently, he became a Lecturer in 2013 and an Associate Professor of Zhengzhou University in 2017. He perfomed a series of theroretical stuides on the mechanisms of enzyme reactions (such as the reacitons between proteasome and different peptides), organocatalystic reactions (such as N-heterocyclic carbene (NHC) catalyzed reactions), and transition metals (such as Rh, Co) catalyzed C-H activation reactions. His email address is donghuiwei@zzu.edu.cn.

 

 

Educational

2002.09-2006.06  Dept. of Chemistry, Zhengzhou University, Applied Chemistry, B.E.

2006.09-2012.12  Dept. of Chemistry, Zhengzhou University, Theoretical Chemistry, D.E.

2010.10-2012.11 College of Pharmacy, University of Kentucky, Visiting Scholar

Experience

Associate Professor  2017- Department of Chemistry, Zhengzhou University

Lecturer  2013-2016 Department of Chemistry, Zhengzhou University

Foundation

(1) 2018.01-2021.12 Theoretical study on the catalytic reaction mechanisms of metal- and cofactor-free oxidases and oxygenases (No. 21773214), National Natural Science Foundation of China

(2) 2014.01-2016.12 Theoretical study on the inhibitions of proteasome by the different types of inhibitors (No. 21303167), National Natural Science Foundation of China

(3) 2015.10-2018.10 Theoretical study on the N‑heterocyclic carbene-catalyzed annulat ion, C-H activation, and C-C activation reactions (No. 1521316001), Zhengzhou University

(4) 2015.06-2016.12 Theoretical study on the oxidation and hydration of uric acid catalyzed by uricase (No. 2015T80776), China Postdoctoral Science Foundation

(5) 2013.04-2016.12 Theoretical study on the reaction mechanisms of proteasomal proteolysis (No. 2013M530340), China Postdoctoral Science Foundation

Research area

(1) DFT study on the mechanisms of chemical reactions

(2) Pseudobond QM/MM-FE study on the mechanisms of the enzyme reactions


Selected publications

1. Wei, Donghui, Lei, Beilei, Tang, Mingsheng, Zhan, Chang-Guo*, Fundamental Reaction Pathway and Free Energy Profile for Inhibition of Proteasome by Epoxomicin, Journal of the American Chemical Society, 2012, 134, 10436-10450.

2. Guo, Xiao-Kang, Zhang, Lin-Bao, Wei, Donghui*, Niu,Jun-Long*, Mechanistic insights into cobalt(ii/iii)-catalyzed C-H oxidation: a combined theoretical and experimental study, Chemical Science, 2015, 6,7059-7071.

3. Wang, Yanyan, Wei, Donghui*, Wang, Yang, Zhang, Wenjing, Tang, Mingsheng*, N-Heterocyclic Carbene (NHC)-Catalyzed sp(3) beta-C-H Activation of Saturated Carbonyl Compounds: Mechanism, Role of NHC, and Origin of Stereoselectivity, ACS Catalysis, 2016, 6, 279-289.

4. Wei, Donghui*, Huang, Xiaoqin, Qiao, Yan, Rao, Jingjing, Wang, Lu, Liao, Fei, Zhan, Chang-Guo, Catalytic Mechanisms for Cofactor-Free Oxidase-Catalyzed Reactions: Reaction Pathways of Uricase-Catalyzed Oxidation and Hydration of Uric Acid, ACS Catalysis, 2017, 7, 46234636.

5. Wang, Yang, Wei, Donghui*, Zhang, WenJing, Recent Advances on Computational Investigations of N-Heterocyclic Carbene Catalyzed Cycloaddition/Annulation Reactions: Mechanism and Origin of Selectivities, ChemCatChem, 2018, 10, 338–360.

6. Shi, Qianqian, Wang, Yang, Wei, Donghui*, Insights into the isothiourea-catalyzed asymmetric [4 + 2] annulation of phenylacetic acid with alkylidene pyrazolone, Organic & Biomolecular Chemistry, 2018,16, 2301-2311.

7. Li, Xue, Tang, Mingsheng, Wang, Yanyan, Wang, Yang, Li, Zhongjun*, Qu, Ling-Bo, Wei, Donghui*, Insights into the N-Heterocyclic Carbene (NHC)-Catalyzed Intramolecular Cyclization of Aldimines: General Mechanism and Role of Catalyst, Chemistry – An Asian Journal, 2018, 13, 1710-1718.

8. Wang, Yang, Zhang, Shou-Ren, Wang, Yanyan, Qu, Ling-Bo*, and Wei, Donghui*, Insights into the NHC-catalyzed cascade Michael/aldol/lactamization reaction: mechanism and origin of stereoselectivity, Organic Chemistry Frontiers, 2018, 5, 2065-2072.

9. Wang, Yang, Du, Cong, Wang, Yanyan, Guo, Xiaokang, Fang, Lei, Song, Mao-Ping, Niu, Jun-Long*, and Wei, Donghui *, High-Valent Cobalt Catalyzed C-H Activation/Annulation of 2-Benzamidopyridine 1-Oxide with Terminal Alkyne: A Combined Theoretical and Experimental Study, Advanced Synthesis & Catalysis, 2018, 360(14), 2668-2677.

10. Li, Xue, Wang, Yanyan, Wang, Yang, Tang, Mingsheng, Qu, Ling-Bo, Li, Zhongjun*, and Wei, Donghui *, Insights into the N-Heterocyclic Carbene (NHC)-Catalyzed Oxidative γ-C(sp3)−H Deprotonation of Alkylenals and Cascade [4 + 2] Cycloaddition with Alkenylisoxazoles, Journal of Organic Chemistry, 2018, 83(15), 8543–8555.

11. Wang, Yang, Wang, Yanyan, Wang, Xinghua, Li, Xue, Qu, Ling-Bo*, and Wei, Donghui*, Competing Mechanisms and Origins of Chemo- and Stereo-Selectivities of 2 NHC-Catalyzed Reactions of Enals with 2-Aminoacrylates, Catalysis Science & Technology, 2018, 8, 4229-4240.

12. Wang, Yang, Qiao, Yan, Wei, Donghui*, Tang, Mingsheng, Computational study on NHC-catalyzed enantioselective and chemoselective fluorination of aliphatic aldehydes, Organic Chemistry Frontiers, 2017, 4, 1987-1998.

13. Wang, Yang, Wei, Donghui*, Tang, Mingsheng, Computational Study on γ-C–H Functionalization of α,β-Unsaturated Ester Catalyzed by N-Heterocyclic Carbene: Mechanisms, Origin of Stereoselectivity, and Role of Catalyst, J. Org. Chem., 2017, 82, 1304313050.

14. Wang, Yang, Tang, Mingsheng, Wang, Yanyan, Wei, Donghui*, Insights into Stereoselective Aminomethylation Reaction of alpha,beta-Unsaturated Aldehyde with N,O-Acetal via N-Heterocyclic Carbene and Bronsted Acid/Base Cooperative Organocatalysis, Journal of Organic Chemistry, 2016, 81, 5370-5380.

15. Qiao, Yan, Wei, Donghui*, Chang, Junbiao*, Insights into the Unexpected Chemoselectivity for the N-Heterocyclic Carbene-Catalyzed Annulation Reaction of Allenals with Chalcones, Journal of Organic Chemistry, 2015, 80, 8619-8630.

16. Li, Zhenyu, Wei, Donghui*, Wang, Yang, Zhu, Yanyan*, Tang, Mingsheng, DFT Study on the Mechanisms and Stereoselectivities of the [4+2] Cycloadditions of Enals and Chalcones Catalyzed by N-Heterocyclic Carbene, Journal of Organic Chemistry, 2014, 79, 3069-3078.

17. Zhang, Wenjing, Wei, Donghui*, Tang, Mingsheng*, DFT investigation on mechanisms and stereoselectivities of [2 + 2 + 2] multimolecular cycloaddition of ketenes and carbon disulfide catalyzed by N-heterocyclic carbenes, Journal of Organic Chemistry, 2013, 78, 11849-11859.

18. Wang, Yang, Wu, Bohua, Zheng, Linjie, Tang, Mingsheng*, Wei, Donghui*, DFT perspective toward [3 + 2] annulation reaction of enals with α-ketoamides through NHC and Brønsted acid cooperative catalysis: mechanism, stereoselectivity, and role of NHC, Organic Chemistry Frontiers, 2016, 3, 190-203.

19. Wang, Yang, Zheng, Linjie, Wei, Donghui*, Tang, Mingsheng*, A quantum mechanical study of the mechanism and stereoselectivity of the N-heterocyclic carbene catalyzed [4+2] annulation reaction of enals with azodicarboxylates, Organic Chemistry Frontiers, 2015, 2, 874-884.

20. Wang, Yang, Wu, Bohua, Zhang, Haoyang, Wei, Donghui*, Tang, Mingsheng, A computational study on the N-heterocyclic carbene-catalyzed C-sp2-C-sp3 bond activation/[4+2] cycloaddition cascade reaction of cyclobutenones with imines: a new application of the conservation principle of molecular orbital symmetry, Physical Chemistry Chemical Physics, 2016, 18, 19933-19943.

21. Li, Yunxia, Zhu, Yanyan*, Zhang, Wenjing, Ran, Yingying, Wei, Donghui*, Zhao, Qilin, Tang, Mingsheng, A DFT study on the reaction mechanism of dimerization of methyl methacrylate catalyzed by N-heterocyclic carbene, Physical Chemistry Chemical Physics, 2014, 16, 20001-20008.

22. Qiao, Yan, Chen, Xinhuan, WeiDonghui*, Chang, Junbiao*, Insights into the Competing Mechanisms and Origin of Enantioselectivity for N-Heterocyclic Carbene-Catalyzed Reaction of Aldehyde with Enamide, Scientific Reports, 2016, 6, 38200.

23. Wei, Donghui, Tang, Mingsheng, Zhan, Chang-Guo*, Fundamental reaction pathway and free energy profile of proteasome inhibition by syringolin A (SylA), Organic and Biomolecular Chemistry, 2015, 13, 6857-6865.

24. Wang, Yang, Wei, Donghui*, Zhang, Wenjing, Wang, Yanyan, Zhu, Yanyan, Jia, Yu, Tang, Mingsheng*, A theoretical study on the mechanisms of the reactions between 1,3-dialkynes and ammonia derivatives for the formation of five-membered N-heterocycles, Organic and Biomolecular Chemistry, 2014, 12, 7503-7514.

25. Zhang, Mengmeng, Wei, Donghui*, Wang, Yang, Li, Suiji, Liu, Jiefei, Zhu, Yanyan*, Tang, Mingsheng, DFT study on the reaction mechanisms and stereoselectivities of NHC-catalyzed [2 + 2] cycloaddition between arylalkylketenes and electron-deficient benzaldehydes, Organic and Biomolecular Chemistry, 2014, 12, 6374-6383.

26. Wei, Donghui#, Zhu, Xinju#, Niu, Jun-Long*, Song, Mao-Ping*, High-Valent-Cobalt-Catalyzed C-H Functionalization Based on Concerted Metalation-Deprotonation and Single-Electron-Transfer Mechanisms, ChemCatChem, 2016, 8, 1242-1263.

27. Zheng, Linjie, Wang, Yang, Wei, Donghui*, Qiao, Yan*, Insights into N-Heterocyclic Carbene-Catalyzed [4+2] Annulation Reaction of Enals with Nitroalkenes: Mechanisms, Origin of Chemo- and Stereoselectivity, and Role of Catalyst, Chemistry-An Asian Journal, 2016, 11, 3046-3054.

28. Zheng, Linjie, Tang, Mingsheng, Wang, Yang, Guo, Xiaokang, Wei, Donghui*, Qiao, Yan*, A DFT study on PBu3-catalyzed intramolecular cyclizations of N-allylic substituted alpha-amino nitriles for the formation of functionalized pyrrolidines: mechanisms, selectivities, and the role of catalysts, Organic & Biomolecular Chemistry, 2016,14, 3130-3141.

29. Zhang, Wei, Wang, Yang, Wei, Donghui*, Tang, Mingsheng, Zhu, Xinju*, A DFT study on NHC-catalyzed intramolecular aldehyde-ketone crossed-benzoin reaction: mechanism, regioselectivity, stereoselectivity, and role of NHC, Organic & Biomolecular Chemistry, 2016, 14, 6577-6590.

30. Wang, Yanyan, Wang, Yang, Zhang, Wenjing, Zhu, Yanyan, Wei, Donghui*, Tang, Mingsheng*, Mechanisms and stereoselectivities of the Rh(I)-catalyzed carbenoid carbon insertion reaction of benzocyclobutenol with diazoester, Organic and Biomolecular Chemistry, 2015, 13, 6587-6597.

31. Li, Shijun, Tang, Huabiao, Wang, Yang, Zhu, Yanyan, Fang, De-Cai, Wei, Donghui*, Tang, Mingsheng*, A DFT study on the competing mechanisms of PPh3-catalyzed [3+3] and [3+2] annulations between 5-acetoxypenta-2,3-dienoate and 1C,3O-bisnucleophiles, Journal of Molecular Catalysis A: Chemical, 2015, 407, 137-146.

32. Wei, Donghui, Zhu, Yanyan*, Zhang, Cong, Sun, Dongzhen, Zhang,Wenjing, Tang, Mingsheng*, A DFT study on enantioselective synthesis of aza-beta-lactams via NHC-catalyzed [2+2] cycloaddition of ketenes with diazenedicarboxylates, Journal of Molecular Catalysis A: Chemical, 2011, 334, 108-115.

33. Wei, Donghui, Zhang, Wenjing, Zhu, Yanyan*, Tang, Mingsheng*, A DFT study on the reaction mechanisms of ketene-ketone [2+2+2] cycloaddition to form 3-aryglutaric anhydrides under a Lewis acid catalysis: What is the role of BF3?, Journal of Molecular Catalysis A: Chemical, 2010, 326, 41-47.

34. Wang, Yang, Guo, Xiaokang, Tang, Mingsheng*, Wei, Donghui*, Theoretical Investigations toward the Asymmetric Insertion Reaction of Diazoester with Aldehyde Catalyzed by N-Protonated Chiral Oxazaborolidine: Mechanisms and Stereoselectivity, Journal of Physical Chemistry A, 2015, 119, 8422-8431.

35. Wang, Yang, Wei, Donghui*, Li, Zhenyu, Zhu, Yanyan, Tang,Mingsheng*, DFT Study on the Mechanisms and Diastereoselectivities of Lewis Acid-Promoted Ketene-Alkene [2+2] Cycloadditions: What is the Role of Lewis Acid in the Ketene and C = X (X = O, CH2, and NH) [2+2] Cycloaddition Reactions?, Journal of Physical Chemistry A, 2014, 118, 4288-4300.

36. Wei, Donghui, Fang, Lei, Tang, Mingsheng, Zhan, Chang-Guo*, Fundamental Reaction Pathway for Peptide Metabolism by Proteasome: Insights from First-Principles Quantum Mechanical/Molecular Mechanical Free Energy Calculations, Journal of Physical Chemistry B, 2013, 117, 13418-13434.

37. Wei, Donghui, Tang, Mingsheng*, DFT Study on the Mechanisms of Stereoselective C(2)-Vinylation of 1-Substituted Imidazoles with 3-Phenyl-2-propynenitrile, Journal of Physical Chemistry A, 2009, 113, 11035-11041.

38. Wei, Donghui, Huang, Xiaoqin, Liu, Junjun, Tang, Mingsheng, Zhan, Chang-Guo*, Reaction Pathway and Free Energy Profile for Papain-Catalyzed Hydrolysis of N-Acetyl-Phe-Gly 4-Nitroanilide, Biochemistry, 2013, 52, 5145-5154.

39. Wang, Yang, Guo, Xiaokang, Wu, Bohua, Wei, Donghui*, Tang, Mingsheng*, Mechanistic and stereoselectivity study for the reaction of trifluoropyruvates with arylpropenes catalyzed by a cationic Lewis acid rhodium complex, RSC Advances, 2015, 5, 100147-100158.

40. Qiao, Yan, Yang, Wanjing, Wei, Donghui*, Chang, Junbiao*, Theoretical investigations toward TMEDA-catalyzed [2+4] annulation of allenoate with 1-aza-1,3-diene: mechanism, regioselectivity, and role of the catalyst, RSC Advances, 2016, 6, 70723-70731.

41. Wei, Donghui, Tang, Mingsheng*, Zhao, Jing, Sun, Ling, Zhang,Wenjing, Zhao, Chufeng, Zhang, Shouren, Wang, Hongming, A DFT study of the enantioselective reduction of prochiral ketones promoted by pinene-derived amino alcohols, Tetrahedron-Asymmetry, 2009, 20, 1020-1026.

42. Zhang, Wei, Qiao, Yan, Wang, Yang, Tang, Mingsheng, Wei, Donghui*, Theoretical investigation toward organophosphine-catalyzed [3+3] annulation of Morita–Baylis–Hillman carbonates with azomethine imines: Mechanism, origin of stereoselectivity, and role of catalyst, International Journal of Quantum Chemistry, 2017, e25367.

43. Wei, Donghui, Tang, Mingsheng*, Zhang, Wenjing, Zhao, Jing, Sun, Ling, Zhao, Chufeng, Wang, Homgming, A Density Functional Theory Study of the Enantioselective Reduction of Prochiral Ketones Promoted by Chiral Spiroborate Esters, International Journal of Quantum Chemistry, 2011, 111, 596-605.

44. Guo, Xiaokang, Chen, Lihui, Zhu, Yanyan, Zhang, Anqi, Wei, Donghui*, Tang, Mingsheng*, A density functional theory study on lewis acid-catalyzed transesterification of β-oxodithioestersInternational Journal of Quantum Chemistry, 2014, 114, 862-868.

45. Zhu, Yanyan*, Zhao, Hongge, Liu, Chunmei, Wei, Donghui*, Li, Xue, Li, Shijun, Tang, Mingsheng, DFT studies on inclusion complexes of 1-phenyl-1-propanol enantiomers with modified cyclic decapeptides, Structural Chemistry, 2014, 25, 699-705.

46. 魏东辉,唐明生*,王红明*,李松,赵晶,赵础峰,N'-苯亚甲基-苯并酰肼气相高温分解反应机理的密度泛函研究,化学学报20086603):321-324

47. Wei, Donghui, Cui, Chengxing, Qu, Zhibo, Zhu, Yanyan*, Tang,Mingsheng*, A computational study on the reaction mechanisms of N-formylation of amines under a Lewis acid catalysis, Journal of Molecular Structure (Theochem), 2010, 951, 89-92.

48. Wei, Donghui, Wang, Liangguang, Tang, Mingsheng*, A DFT study on the thermal reaction mechanisms of fluorobutanesulfonyl azide with pyrazine under solvent free condition, Computational and Theoretical Chemistry, 2011, 968, 39-43.

49. Li, Shijun, Wei, Donghui*, Zhu, Yanyan*, Tang, Mingsheng, A DFT study on the mechanisms of three-component reaction between imidazoles, isocyanates and cyanophenylacetylene, Computational and Theoretical Chemistry, 2013, 1017,168-173.

50. Wang, Yang, Wei, Donghui*, Zhu, Yanyan*, Liu, Pu, Tang, Mingsheng, A DFT study on the reaction mechanisms of isocyanide-based multicomponent synthesis of polysubstituted cyclopentenes, Computational and Theoretical Chemistry, 2013, 1018, 85-90.

51. Wang, Yang, Ren, Jianye, Qi, Sujie, Wei, Donghui*, Tang, Mingsheng*, Mechanistic insights into the stereoselective C2-functionalization of 1-substituted imidazoles with cyanophenylacetylene and aldehydes, Computational and Theoretical Chemistry, 2014, 1049, 35-41.

52. Zhu, Yanyan, Tong, Mingqiong, Liu, Chunmei, Song, Chen, Wei, Donghui*, Zhao, Qilin, Tang, Mingsheng*, Molecular dynamics simulations on inclusion complexes for chiral enantiomers with heterocyclic cyclodecapeptide, Computational and Theoretical Chemistry, 2014, 1027, 46-52.

53. Zhang, Wei, Zhao, Xiaoyang, Qiao, Yan*, Guo, Xiaokang, Wang, Yanyan, Wei, Donghui*, Tang, Mingsheng, Niu, Junlong*, A DFT study on the reaction mechanisms of phosphonation of heteroaryl N-oxides with H-phosphonates, Computational and Theoretical Chemistry, 2015, 1071, 33-38.

54. Zhang, Wei, Wang, Yang, Wang, Lidong, Wang, Zhiyu, Wei, Donghui*, Tang, Mingsheng, Insights into chemoselective fuorination reaction of alkynals via N‑heterocyclic carbene and Brønsted base cooperative catalysis, Theoretical Chemistry Accounts, 2017, 136, 94.

55. Wang, Wei, Wang, Yang, Zheng, Linjie, Qiao, Yan, Wei, Donghui*, A DFT Study on Mechanisms and Origin of Selectivity of Phosphine-Catalyzed Vicinal Acylcyanation of Alkynoates, ChemistrySelect, 2017, 2, 5266–5273.

56. Wang, Wei, Wei, Donghui*, A DFT Study of N-Heterocyclic Carbene Catalyzed [4+2] Annulation between Saturated Carboxylate with ortho-Quinone Methide: Possible Mechanisms and Origin of Enantioselectivity, Chemistry Select, 2017, 2, 8856-8864.

57. Li, Xue, Wei, Donghui*, Li, Zhongjun*, Theoretical Study on DBU-Catalyzed Insertion of Isatins into Aryl Difluoronitromethyl Ketones: A Case for Predicting Chemoselectivity Using Electrophilic Parr Function, ACS Omega, 2017, 2, 7029−7038.

58. Shi, Qianqian, Wang, Yang, Wei, Donghui*, Theoretical study on DABCO-catalyzed ring expansion of cyclopropyl ketone: Mechanism, chemoselectivity, and role of catalyst, Computational and Theoretical Chemistry, 2018, 1123, 20–25.

59. Shi, Qianqian, Wang, Yang, Wang, Yanyan, Qu, Ling-Bo, Qiao, Yan*, and Wei, Donghui*, Insights into N-heterocyclic carbene-catalyzed [3 + 4] annulation reactions of 2-bromoenals with N-Ts hydrazones, Organic Chemistry Frontiers, 2018, 5, 2739 -2748.

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