Theoretical Investigation on the Insertion Reaction of Nitrenoid HNLiF with CH3X (X = F, Cl, Br)

IF 0.7 4区化学 Q4 CHEMISTRY, PHYSICAL

Russian Journal of Physical Chemistry A Pub Date : 2025-04-14 DOI:10.1134/S0036024424703588

Mengxin Guo, Shuo Wu, Bingfei Yan, Xinming Xu, Wenzuo Li

引用次数: 0

Abstract

A theoretical study was conducted on the insertion reaction of nitrenoid HNLiF with CH₃X (X = F, Cl, Br) using DFT M06-2X and QCISD methods. The calculation results indicate that there is a precursor complex and a transition state connecting the reactants and products along the potential energy surface. The substituent effect and solvation effect on the reaction were considered. The elucidation of these insertion reaction mechanisms provides a new reaction mode for the synthesis of carbon-nitrogen bond.

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类氮HNLiF与CH3X （X = F, Cl, Br）插入反应的理论研究

采用DFT M06-2X和QCISD方法对类氮HNLiF与CH3X （X = F, Cl, Br）的插入反应进行了理论研究。计算结果表明，沿势能面存在连接反应物和生成物的前驱物配合物和过渡态。考虑了取代基效应和溶剂化效应对反应的影响。这些插入反应机理的阐明为碳氮键的合成提供了一种新的反应模式。

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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来源期刊

Russian Journal of Physical Chemistry A 化学-物理化学

CiteScore

1.20

自引率

14.30%

发文量

376

审稿时长

5.1 months

期刊介绍： Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world. Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.