Elucidating the Mechanism and Selectivities of Cobalt‐Catalyzed Transformation of O‐Acyl Oxime DOI Open Access
Xiaohan Yu, Yang Wang

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 19, 2024

ABSTRACT In this work, the mechanistic investigation on cobalt‐catalyzed CH functionalization of O ‐acyl oxime and verification origin selectivities are employed using density functional theory (DFT) method. Based calculations, most energetically favorable pathway contains four steps: coordination Co(III) species to oxime, para ‐selective activation give a five‐membered cobaltacycle, [2,1]‐alkyne insertion, redox‐cyclization final product regenerate species. IRC calculations clearly indicate that process occurs in concerted but highly asynchronous manner. The structural analysis reveals ‐CH preferentially mainly due less steric hindrance. FMO energetic span model used disclose regioselectivity chemoselectivity, respectively.

Language: Английский

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

Pingxin Liang,

Haoran Yang, Yang Wang

et al.

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: 26(5), P. 4320 - 4328

Published: Jan. 1, 2024

The detailed mechanism, origin of stereoselectivity and substrate catalyst effects are extensively investigated using DFT methods.

Language: Английский

Citations

13
DFT study on isothiourea-catalyzed C–C bond activation of cyclobutenone: the role of the catalyst and the origin of stereoselectivity DOI

D.C. Li,

Yang Wang

Organic & Biomolecular Chemistry, Journal Year: 2024, Volume and Issue: 22(13), P. 2662 - 2669

Published: Jan. 1, 2024

The mechanism of organocatalytic C-C bond activation have been theoretically investigated.

Language: Английский

Citations

9
Elucidating the mechanism and origin of diastereoselectivity in scandium-catalyzed β-C(sp3)–H activation and transformation of an aliphatic aldimine DOI
Yiran Zhang, Yang Wang

Organic Chemistry Frontiers, Journal Year: 2024, Volume and Issue: 11(16), P. 4391 - 4401

Published: Jan. 1, 2024

The mechanism and origin of regio- diastereoselectivity in the reaction divergent [3 + 2] annulation aliphatic aldimines with alkenes by scandium-catalyzed β-C(sp 3 )–H activation have been revealed detail using DFT calculations.

Language: Английский

Citations

8
Disclosing the mechanism and origin of stereoselectivity of the NHC-catalyzed transformation reaction of enals with acyl azolium as a key intermediate DOI

Pingxin Liang,

Dongying Shi, Yang Wang

et al.

Catalysis Science & Technology, Journal Year: 2024, Volume and Issue: 14(15), P. 4302 - 4310

Published: Jan. 1, 2024

The reaction mechanism and origin of stereoselectivity the NHC-catalyzed transformation an acyl azolium intermediate have been theoretically investigated using DFT method.

Language: Английский

Citations

5
Mechanism and Origin of Stereoselectivity of N-Heterocyclic Carbene (NHC)-Catalyzed Transformation Reaction of Benzaldehyde with o-QDM as Key Intermediate: A DFT Study DOI

Yilu Luo,

M. Zhao, Yang Wang

et al.

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 128(30), P. 6190 - 6198

Published: July 18, 2024

N-heterocyclic carbene (NHC)-bound

Language: Английский

Citations

5
Theoretical study of an N-heterocyclic carbene-catalyzed annulation reaction between an enal and a β-silyl enone: Mechanism and origin of stereoselectivity DOI
Yang Wang,

Yilu Luo,

M. Zhao

et al.

Molecular Catalysis, Journal Year: 2023, Volume and Issue: 551, P. 113621 - 113621

Published: Oct. 27, 2023

Language: Английский

Citations

11
Mechanistic studies on an isothiourea-catalyzed reaction of an aromatic ester with an imine DOI

Meng-Qing Yang,

Yang Wang

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 567, P. 114445 - 114445

Published: Aug. 10, 2024

Language: Английский

Citations

4
Theoretical investigation on the reaction mechanism and origin of stereoselectivity of a three-component coupling reaction under organocatalysis DOI

Yujian Yu,

Lujun Zhang, Yang Wang

et al.

Molecular Catalysis, Journal Year: 2025, Volume and Issue: 573, P. 114819 - 114819

Published: Jan. 6, 2025

Language: Английский

Citations

0
Chiral phosphoric acid (CPA)-catalyzed transformation reaction of ketene: Competing mechanisms and origin of regio- and stereoselectivities DOI
Han Zhang, Keyuan Zhao, Donghui Wei

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 560, P. 114150 - 114150

Published: April 16, 2024

Language: Английский

Citations

3
Photocatalyzed C3–H Nitrosylation of Imidazo[1,2-a]pyridine under Continuous Flow and External Photocatalyst-, Oxidant-, and Additive-Free Conditions DOI
Huijie Qiao,

Zhao Kun,

Xilin Zhu

et al.

The Journal of Organic Chemistry, Journal Year: 2024, Volume and Issue: 89(11), P. 7521 - 7530

Published: May 16, 2024

This study reports a protocol for the highly regioselective photocatalyzed C–H nitrosylation of imidazo[1,2-a]pyridine scaffolds at C3 position under combination visible-light irradiation and continuous flow without any external photocatalyst. involves mild safe conditions shows good tolerance to air water along with excellent functional group compatibility site selectivity, generating various 3-nitrosoimidazo[1,2-a]pyridines in yields photocatalyst-, oxidant-, additive-free conditions.Notably, proposed reaction, which introduces chromophore NO into scaffolds, occurs efficiently additional photocatalyst owing intense light-absorption characteristics products. could guide future studies on development green organic-synthesis strategies wide variety potential applications.

Language: Английский

Citations

3