Elucidating the mechanism and origin of stereoselectivity in C–C bond formation under isothiourea and amine cooperative catalysis

Hui-Juan Liu and Yang Wang

Org. Chem. Front., 2025
DOI: 10.1039/D5QO00726G

Mechanism and origin of enantioselectivity for organocatalyzed asymmetric heteroannulation of alkynes in the construction of axially chiral C2-arylquinoline

Ge Gao, Peng-Yu Liang, Nengzhi Jin, Zi-Bo Zhao, Xiao-Cheng Tian, Dong Xie, Chi-Zhou Tu, Hai-Rong Zhang, Pan-Pan Zhou and Zhaoyong Yang

Org. Biomol. Chem., 2024, 22, 7500
DOI: 10.1039/D4OB01127A

Theoretical investigation of a chiral Brønsted acid (CBA)-catalyzed isomerization reaction of BCB: mechanism and origin of stereoselectivity

Yu-Nuo Wang and Yang Wang

New J. Chem., 2024, 48, 11360
DOI: 10.1039/D4NJ01986E

Mechanisms and origins of the stereoselectivity in copper/Lewis base cooperatively catalyzed asymmetric allylic alkylation: a DFT perspective

Xiaohan Yu and Yang Wang

New J. Chem., 2025, 49, 8793
DOI: 10.1039/D5NJ01144B

Elucidating the mechanism and regioselectivity of phosphine-catalyzed transformation of MBH carbonate

Juan Ye, Yilu Luo, Gailing Huang and Yang Wang

New J. Chem., 2023, 47, 16636
DOI: 10.1039/D3NJ02382F

DFT study on isothiourea-catalyzed C–C bond activation of cyclobutenone: the role of the catalyst and the origin of stereoselectivity

Daochang Li and Yang Wang

Org. Biomol. Chem., 2024, 22, 2662
DOI: 10.1039/D4OB00267A

Mechanism and origin of stereoselectivity and regioselectivity in cobalt-catalyzed C–H functionalization of arylphosphinamide

Chuanchuan Luo, Saibo Cao, Hao-Ran Yang and Yang Wang

Catal. Sci. Technol., 2025, 15, 4750
DOI: 10.1039/D5CY00519A

Unveiling the dual activation effect of NHC-catalyst in an asymmetric reaction system

Wei Wang, Xiaolin Peng, Xiaoyan Yang, Yonggui Robin Chi and Gefei Hao

Org. Chem. Front., 2024, 11, 3929
DOI: 10.1039/D4QO00660G

DFT study on the mechanism of phosphine-catalyzed ring-opening reaction of cyclopropyl ketones

Xiaohan Yu and Yang Wang

Org. Biomol. Chem., 2025, 23, 167
DOI: 10.1039/D4OB01459F

Palladium-catalyzed alkyne hydrocarbonylation under atmospheric pressure of carbon monoxide in the presence of hydrosilane

Yu Luo, Xilong Wang, Qianwen Liu, Yimiao He, Jing Li, Shuang Luo and Qiang Zhu

Green Chem., 2023, 25, 1120
DOI: 10.1039/D2GC04689J

Disclosing the mechanism and origin of stereoselectivity of the NHC-catalyzed transformation reaction of enals with acyl azolium as a key intermediate

Pingxin Liang, Dongying Shi and Yang Wang

Catal. Sci. Technol., 2024, 14, 4302
DOI: 10.1039/D4CY00470A

Elucidating the mechanism and origin of stereoselectivity in the activation/transformation of an acetic ester catalyzed by an N-heterocyclic carbene

Pingxin Liang, Haoran Yang and Yang Wang

Phys. Chem. Chem. Phys., 2024, 26, 4320
DOI: 10.1039/D3CP05581G

Exploring a general mechanistic map on NHC-catalyzed activation/transformation reactions of saturated carboxylic anhydrides

Shuang-Liang Liu, Yan Qiao and Yang Wang

Org. Chem. Front., 2023, 10, 2670
DOI: 10.1039/D3QO00423F

Elucidating the mechanism and origin of diastereoselectivity in scandium-catalyzed β-C(sp3)–H activation and transformation of an aliphatic aldimine

Yiran Zhang and Yang Wang

Org. Chem. Front., 2024, 11, 4391
DOI: 10.1039/D4QO00567H

Mechanism of a cobalt-catalyzed hydroarylation reaction and origin of stereoselectivity

Yang Wang, Kaili Gong, Han Zhang, Yue Liu and Donghui Wei

Catal. Sci. Technol., 2022, 12, 4380
DOI: 10.1039/D2CY00780K

Mechanisms and origins of stereoselectivity in the NHC-catalyzed oxidative reaction of enals and pyrroles: a density functional theory study

Yan Li, Mingchao Zhang and Zhiqiang Zhang

Phys. Chem. Chem. Phys., 2024, 26, 28112
DOI: 10.1039/D4CP03349C

Theoretical study of an N-heterocyclic carbene-catalyzed annulation reaction between an enal and a β-silyl enone: Mechanism and origin of stereoselectivity

Yang Wang, Yilu Luo, Miao Zhao and Yan Qiao

Molecular Catalysis, 2023, 551, 113621
DOI: 10.1016/j.mcat.2023.113621

NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective

Lujun Zhang and Yang Wang

Computational and Theoretical Chemistry, 2023, 1220, 114007
DOI: 10.1016/j.comptc.2022.114007

Elucidating the Mechanism and Chemoselectivity in the PBu3‐Catalyzed Rauhut‐Currier Reaction of Chalcone with Ethyl Acrylate

Juan Ye and Yang Wang

Eur J Org Chem, 2023, 26
DOI: 10.1002/ejoc.202300520

Organocatalytic synthesis of chiral allene catalyzed by chiral phosphoric acid via asymmetric 1,8-addition of indole imine methide: Mechanism and origin of enantioselectivity

Peng-Yu Liang, Shaoting Shi, Xin-Xin Xu, Hai-Rong Zhang, Zheng Che, Ka Lu, Chao-Xian Yan, Neng-Zhi Jin and Pan-Pan Zhou

Molecular Catalysis, 2022, 530, 112648
DOI: 10.1016/j.mcat.2022.112648

Mechanistic studies on phosphine-catalyzed [4 + 3] annulation of β′-acetoxy allenoate with 1C,3N-dinucleophile

Kui Yuan, Hao-Ran Yang and Yang Wang

Computational and Theoretical Chemistry, 2024, 1241, 114924
DOI: 10.1016/j.comptc.2024.114924

Mechanisms and Origins of Regio- and Stereoselectivities in NHC-Catalyzed [3 + 3] Annulation of α-Bromoenals and 5-Aminoisoxazoles: A DFT Study

Mingchao Zhang, Zhiqiang Zhang and Yan Li

J. Org. Chem., 2024, 89, 10748
DOI: 10.1021/acs.joc.4c00980

DFT-Driven Elucidation of Stereoselectivity in the NHC-Catalyzed Asymmetric Annulation of Cyclohexadienone-Tethered Enal

Zheng-Yang Yi, Donghui Wei, Shihao Sun and Yang Wang

J. Phys. Chem. A, 2025, 129, 6226
DOI: 10.1021/acs.jpca.5c02105

Theoretical study of [3 + 3] annulation reaction of bromoenal with β-tetralone catalysed by N-heterocyclic carbene

Zhiyi Song, Zhiqiang Zhang and Yan Li

Molecular Physics, 2025, 123
DOI: 10.1080/00268976.2024.2358162

NHC Catalyzed β-Carbon functionalization of carboxylic esters towards formation of δ-Lactams: A mechanistic study

Yan Li, Zhiyi Song and Zhiqiang Zhang

Molecular Catalysis, 2022, 524, 112311
DOI: 10.1016/j.mcat.2022.112311

NHC-catalyzed [3 + 4] annulation between 2-dromoenal and aryl 1,2-diamine: Insights into mechanisms, chemo and stereoselectivities

Zhilin Li, Yan Li, Zhiyi Song and Zhiqiang Zhang

Molecular Catalysis, 2022, 530, 112604
DOI: 10.1016/j.mcat.2022.112604

Mechanisms and Stereoselectivities in the NHC-Catalyzed [4 + 2] Annulation of 2-Bromoenal and 6-Methyluracil-5-carbaldehyde

Yan Li, Mingchao Zhang and Zhiqiang Zhang

J. Org. Chem., 2023, 88, 12997
DOI: 10.1021/acs.joc.3c01015

Mechanisms, regio- and stereoselectivities involved in NHC catalyzed dearomatizing annulation of ester with ylide: A computational study

Yan Li, Junjie Xiao, Yanlong Kang and Zhiqiang Zhang

Molecular Catalysis, 2024, 560, 114146
DOI: 10.1016/j.mcat.2024.114146

Unraveling the mechanism and substituent effects on the N-heterocyclic carbene-catalyzed transformation reaction of enals and imines

Shuang-Liang Liu, Xiaoqian Liu, Yang Wang and Donghui Wei

Molecular Catalysis, 2022, 519, 112122
DOI: 10.1016/j.mcat.2022.112122

Theoretical investigation on the reaction mechanism and origin of stereoselectivity of a three-component coupling reaction under organocatalysis

Yujian Yu, Lujun Zhang and Yang Wang

Molecular Catalysis, 2025, 573, 114819
DOI: 10.1016/j.mcat.2025.114819

Mechanistic studies on an isothiourea-catalyzed reaction of an aromatic ester with an imine

Meng-Qing Yang and Yang Wang

Molecular Catalysis, 2024, 567, 114445
DOI: 10.1016/j.mcat.2024.114445

Theoretical investigation on cobalt-catalyzed hydroacylation reaction: Mechanism and origin of stereoselectivity

Yang Wang, Han Zhang, Yue Liu, Kaili Gong and Donghui Wei

Molecular Catalysis, 2022, 527, 112410
DOI: 10.1016/j.mcat.2022.112410

DFT Study in an Asymmetric Organocatalytic Homologation: Mechanism, Origin of Stereoselectivity

Yang Wang and Donghui Wei

Asian J Org Chem, 2025, 14
DOI: 10.1002/ajoc.202400504

Organocatalytic Synthesis of Chiral Allene Catalyzed by Chiral Phosphoric Acid Via Asymmetric 1,8-Addition of Indole Imine Methide: Mechanism and Origin of Enantioselectivity

Peng-Yu Liang, Shaoting Shi, Xin-Xin Xu, Hai-Rong Zhang, Zheng Che, Ka Lu, Chao-Xian Yan, Neng-Zhi Jin and Pan-Pan Zhou

SSRN Journal, 2022
DOI: 10.2139/ssrn.4145115