Theoretical study of the NHC-catalyzed C–S bond cleavage and reconstruction reaction: mechanism, stereoselectivity, and role of catalysts

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

Org. Chem. Front., 2021, 8, 5352
DOI: 10.1039/D1QO00706H

NHC-catalyzed green synthesis of functionalized chromones: DFT mechanistic insights andin vitroactivities in cancer cells

Nithya Murugesh, Jebiti Haribabu, Krishnamoorthy Arumugam, Chandrasekar Balachandran, Rajagopal Swaathy, Shin Aoki, Anandaram Sreekanth, Ramasamy Karvembu and Seenuvasan Vedachalam

New J. Chem., 2019, 43, 13509
DOI: 10.1039/C9NJ02650A

The mechanism and origin of selectivities for NHC-catalyzed synthesis of axially chiral benzothiophene/benzofuran-fused biaryls

Jiaming Zhang, Qinyu Qiao, Zhoujie Wu, Zhou Pang, Qianqian Shi, Yanyan Wang, Yan Qiao and Donghui Wei

Org. Biomol. Chem., 2022, 20, 1662
DOI: 10.1039/D1OB02429A

Mechanistic study on the NHC-catalyzed [3+4] annulation of enals and thiazolones

Yan Li, Zhilin Li and Zhiqiang Zhang

New J. Chem., 2021, 45, 12129
DOI: 10.1039/D1NJ01617B

Mechanistic studies on the N-heterocyclic carbene-catalyzed reaction of isatin-derived enals with hydrazones

Jinxin Gao and Yang Wang

Org. Biomol. Chem., 2019, 17, 7442
DOI: 10.1039/C9OB01317B

Computational study on NHC catalyzed [4+2] annulation between γ-chloroenals and pyrazolinones: mechanism and stereoselectivity

Yan Li and Zhiqiang Zhang

New J. Chem., 2020, 44, 11643
DOI: 10.1039/D0NJ01499K

DFT investigation on the mechanisms of Csp3–H functionalization of glycine derivatives induced by radical cation salt

Da-Gang Zhou and Peng Wang

New J. Chem., 2020, 44, 2833
DOI: 10.1039/C9NJ03946E

Prediction on the origin of chemoselectivity in Lewis base-mediated competition cyclizations between allenoates and chalcones: a computational study

Qianqian Shi, Wei Wang, Yang Wang, Yu Lan, Changsheng Yao and Donghui Wei

Org. Chem. Front., 2019, 6, 2692
DOI: 10.1039/C9QO00606K

Alkali metal hydroxide-catalyzed mechanisms of Csp–H silylation of alkynes: a DFT investigation

Tian-Tian Feng, Ying Lin, Bin Chen, Da-Gang Zhou and Rong Li

Org. Biomol. Chem., 2024, 22, 6352
DOI: 10.1039/D4OB00768A

Insights into NHC-catalyzed oxidative α-C(sp3)–H activation of aliphatic aldehydes and cascade [2 + 3] cycloaddition with azomethine imines

Xue Li, Shi-Jun Li, Yanyan Wang, Yang Wang, Ling-Bo Qu, Zhongjun Li and Donghui Wei

Catal. Sci. Technol., 2019, 9, 2514
DOI: 10.1039/C9CY00526A

Insights into highly selective ring expansion of oxaziridines under Lewis base catalysis: a DFT study

Qiao-Chu Zhang, Xue Li, Xinghua Wang, Shi-Jun Li, Ling-Bo Qu, Yu Lan and Donghui Wei

Org. Chem. Front., 2019, 6, 679
DOI: 10.1039/C8QO01370E

Mechanistic insights and origin of chemoselectivity for S–O bond cleavage in dinitrobenzenesulfonic carbamates

Miao Zhao, Yang Xiao and Yan Qiao

New J. Chem., 2019, 43, 14594
DOI: 10.1039/C9NJ03770E

Highly enantioselective synthesis of functionalized azepino[1,2-a]indolesviaNHC-catalyzed [3+4] annulation

Shi-Ya Zhu, Yuanzhen Zhang, Xin-Fa Chen, Jun Huang, Shi-Hui Shi and Xin-Ping Hui

Chem. Commun., 2019, 55, 4363
DOI: 10.1039/C9CC01444F

Prediction on the origin of selectivities of NHC-catalyzed asymmetric dearomatization (CADA) reactions

Yang Wang, Qiu-Yu Wu, Tian-Hua Lai, Kai-Jun Zheng, Ling-Bo Qu and Donghui Wei

Catal. Sci. Technol., 2019, 9, 465
DOI: 10.1039/C8CY02238K

DFT investigation of the DDQ-catalytic mechanism for constructing C–O bonds

Xiu-Fang Zheng, Da-Gang Zhou and Li-Jun Yang

Org. Biomol. Chem., 2024, 22, 3693
DOI: 10.1039/D4OB00346B

A density functional theory study on mechanisms of [4 + 2] annulation of enal with α‐methylene cycloalkanone catalyzed by N‐heterocyclic carbene

Nan He, Yanyan Zhu, Zhenhua Zhu, Yankai Yang, Wenjing Zhang, Donghui Wei, Lingbo Qu, Mingsheng Tang and Hongsheng Chen

Int J of Quantum Chemistry, 2019, 119
DOI: 10.1002/qua.26039

Regioselective Synthesis of Sulfonyl-Containing Benzyl Dithiocarbamates through Copper-Catalyzed Thiosulfonylation of Styrenes

Miao Lai, Zhiyong Wu, Shi-Jun Li, Donghui Wei and Mingqin Zhao

J. Org. Chem., 2019, 84, 11135
DOI: 10.1021/acs.joc.9b01829

Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3: A DFT investigation

Bin Chen, Da‐Gang Zhou and Li‐Jun Yang

J of Physical Organic Chem, 2024, 37
DOI: 10.1002/poc.4594

Prediction on the Origin of Selectivities in Base‐controlled Switchable NHC‐catalyzed Transformations

Yang Wang, Ling‐Bo Qu and Donghui Wei

Chemistry An Asian Journal, 2019, 14, 293
DOI: 10.1002/asia.201801583

DFT study on the C(sp3)-H Silylation of N-benzyl-N-ethylethanamine catalyzed by B(C6F5)3

Lu-jia Zhong, Tian-Tian Feng, Qin Xiao, Da-Gang Zhou and Li-Jun Yang

Chemical Physics, 2026, 601, 112935
DOI: 10.1016/j.chemphys.2025.112935

Phase transition and trigger mechanism of initial reaction under pressure for benzofuroxan energetic materials: Raman spectroscopy and first‐principle calculations

Yajing Peng, Shuang Sun, Jianing Meng, Yuhui Liu, Yunfei Song and Yanqiang Yang

J Raman Spectroscopy, 2021, 52, 865
DOI: 10.1002/jrs.6060

Carbene‐Catalyzed Three‐Component Cascade Reaction of Benzofuran‐2‐ones and Enals: Construction of Spirobenzofuranone‐δ‐lactones

Zhan‐Yong Wang, Fumin Shen, Ting Yang, Jun‐Kai Zhang, Rongxiang Chen, Kai‐Kai Wang and Hongxin Liu

Asian J Org Chem, 2021, 10, 3293
DOI: 10.1002/ajoc.202100559

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

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

Mechanisms and origin of regioselectivity on N-heterocyclic carbene-catalyzed [3+2]/[4+2] annulations of C60 with α,β-unsaturated aldehydes

Yan Qiao, Yang Xiao, Miao Zhao, Xin Li and Junbiao Chang

Molecular Catalysis, 2020, 493, 111045
DOI: 10.1016/j.mcat.2020.111045

Mechanistic Study of 1,4-Benzodiazepine-2,5-diones from Diphenylamine and Diethyl 2-Phenylmalonate by Density Functional Theory

Da-Gang Zhou and Yan-Qiong Li

J. Phys. Chem. A, 2020, 124, 395
DOI: 10.1021/acs.jpca.9b10662

N-Heterocyclic Carbene-Catalyzed Synthesis of Pentafluorophenyl Sulfides

Dengpeng Xia, Jinyun Luo, Lin He, Zhihua Cai and Guangfen Du

Chinese Journal of Organic Chemistry, 2024, 44, 622
DOI: 10.6023/cjoc202306014

Mechanisms and origins of stereoselectivity involved in NHC-catalyzed [3 + 3] Annulation of 2-bromoenals and β-ketothioamides: A DFT study

Yan Li, Lina Geng, Mingchao Zhang and Zhiqiang Zhang

Molecular Catalysis, 2023, 542, 113135
DOI: 10.1016/j.mcat.2023.113135

Mechanisms of bromination between thiophenes and NBS: A DFT investigation

Hong-Xia Hou, Da-Gang Zhou and Rong Li

Computational and Theoretical Chemistry, 2022, 1208, 113545
DOI: 10.1016/j.comptc.2021.113545

Origin of Regio‐ and Stereoselectivity in the NHC‐catalyzed Reaction of Alkyl Pyridinium with Aliphatic Enal

Yang Wang, Ling‐Bo Qu, Yu Lan and Donghui Wei

ChemCatChem, 2020, 12, 1068
DOI: 10.1002/cctc.201901965

DFT investigation for the mechanisms of γ-butyrolactones from styrene and acrylic acid, catalyzed by NMA*BF4 and PhSSPh

Bing Yang and Da-Gang Zhou

Computational and Theoretical Chemistry, 2024, 1237, 114654
DOI: 10.1016/j.comptc.2024.114654

Mechanisms of Ssp3–H functionalization of thiolacetic acid: A density functional theory investigation

Qian‐Mei Hou and Da‐Gang Zhou

J of Physical Organic Chem, 2022, 35
DOI: 10.1002/poc.4279

Can the Radical Channel Contribute to the Catalytic Cycle of N-Heterocyclic Carbene in Benzoin Condensation?

Ming-Hsiu Hsieh, Gou-Tao Huang and Jen-Shiang K. Yu

J. Org. Chem., 2018, 83, 15202
DOI: 10.1021/acs.joc.8b02483

Asymmetric (4 + 3) and (4 + 1) Annulations of Isatin-derived Morita–Baylis–Hillman Carbonates to Construct Diverse Chiral Heterocyclic Frameworks

Ru-Jie Yan, Bao-Xin Liu, Ben-Xian Xiao, Wei Du and Ying-Chun Chen

Org. Lett., 2020, 22, 4240
DOI: 10.1021/acs.orglett.0c01283

Insights into N‐Heterocyclic Carbene (NHC)‐Catalyzed Asymmetric Addition of 2H‐Azirine with Aldehyde

Qiuli Liu, Ling Sun, Shi‐Jun Li, Xue Li, Ling‐Bo Qu, Yu Lan and Donghui Wei

Chemistry An Asian Journal, 2019, 14, 2000
DOI: 10.1002/asia.201900076

Mechanisms of asymmetric sulfa-Michael additions between phenylacetylene and thiolacetic acid: A DFT investigation

Xiu-Fang Zheng and Da-Gang Zhou

Computational and Theoretical Chemistry, 2022, 1207, 113523
DOI: 10.1016/j.comptc.2021.113523

Mechanistic investigation of N-heterocyclic carbene and Na2CO3 cooperatively catalyzed C(sp3)-F bond activation reaction of fluoroenal

Yang Wang and Donghui Wei

Molecular Catalysis, 2020, 489, 110944
DOI: 10.1016/j.mcat.2020.110944

Mechanisms of Csp3-H functionalization of acetonitrile or acetone with coumarins: A DFT investigation

Da-Gang Zhou

Molecular Catalysis, 2020, 498, 111246
DOI: 10.1016/j.mcat.2020.111246

Unravelling the Mechanism and Selectivity of the NHC‐catalyzed Three‐Membered Ring‐Opening/Fluorination of Epoxy Enals: A DFT Study

Yang Wang, Ling‐Bo Qu, Yu Lan and Donghui Wei

ChemCatChem, 2019, 11, 2919
DOI: 10.1002/cctc.201900424

Unveiling the Chemo- and Stereoselectivities of NHC-Catalyzed Reactions of an Aliphatic Ester with Aminochalcone

Yang Wang, Ling-Bo Qu, Donghui Wei and Yu Lan

J. Org. Chem., 2020, 85, 8437
DOI: 10.1021/acs.joc.0c00769

Synthesis and DFT studies of novel aryloxymaleimides via nucleophilic substitution of tosyloxy group

Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Chunyan Zhang, Jingchang Zhang, Huannan Wang, Xuelu Yang, Shuai Fan and Zhaoyong Yang

Journal of Molecular Structure, 2019, 1189, 155
DOI: 10.1016/j.molstruc.2019.04.020

Origin of diastereoselectivity and catalytic efficiency on Isothiourea-mediated cyclization of carboxylic acid with alkenyl ketone

Min Zhang, Tingting Yang, Qiuli Liu, Yang Wang, Shi-Jun Li, Xiaojuan Gao and Donghui Wei

Computational and Theoretical Chemistry, 2020, 1190, 113004
DOI: 10.1016/j.comptc.2020.113004

Insights into the Oxidative Palladium‐Catalyzed Regioselective Synthesis of 3‐Arylindoles from N−Ts‐Anilines and Styrenes: A Computational Study

Yan Qiao, Jimin Zhao, Junbiao Chang and Donghui Wei

ChemCatChem, 2019, 11, 780
DOI: 10.1002/cctc.201801531

Mechanism and origin of diastereoselectivity of N-heterocyclic carbene-catalyzed cross-benzoin reaction: A DFT study

Yang Wang and Yu Lan

Chinese Chemical Letters, 2020, 31, 736
DOI: 10.1016/j.cclet.2019.08.010

Mechanisms of 1,4‐dipolar cycloaddition between propa‐1,2‐diene and imines catalyzed by PBu3: A DFT investigation

Da‐Gang Zhou

J of Physical Organic Chem, 2020, 33
DOI: 10.1002/poc.4035

A computational study on NHC-Catalyzed [3+4] annulation between isatin-derived enal and aurone-derived azadiene: Insights into mechanism and stereoselectivity

Yan Li, Zhilin Li and Zhiqiang Zhang

Molecular Catalysis, 2020, 496, 111183
DOI: 10.1016/j.mcat.2020.111183

Advances in [4+3]‐Annulation/Cycloaddition Reactions Leading to Homo‐ and Heterocycles with Seven‐Membered Rings

Karuppu Selvaraj, Sachin Chauhan, K. Sandeep and K. C. Kumara Swamy

Chemistry An Asian Journal, 2020, 15, 2380
DOI: 10.1002/asia.202000545