4-亚甲基-5,7-二硝基喹唑啉的区域选择性胺化：胺与乙烯分子之间非常规 N-H-π 相互作用的机理研究

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-04-09 DOI:10.1080/08927022.2024.2327473

Amritpal Singh, Chayawan Chayawan, Yadwinder Singh Deol, Santosh Kumar, Rajesh Kumar, Lalit Singh Mittal

引用次数: 0

摘要

研究人员对 4-亚甲基-5,7-亚乙基硝基的芳香亲核取代 (ArSN) 机理进行了探讨。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Regioselective amination of 4-methylene-5,7-dinitroquinazoline: a mechanistic consideration on non-conventional N-H—π interactions between amine and ethylene moiety

Pi (π) interactions originating from the N-H bond of amine and ethylene moiety have been explored on the mechanism of aromatic nucleophilic substitution (ArSN) of the nitro group of 4-methylene-5,7...

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.