Theoretical prediction on the insertion reactions of stannylenoid H2SnLiF with CH3X and SiH3X (X = F, Cl, Br)

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2024-03-04 DOI:10.1016/j.jmgm.2024.108755

Shuo Wu, Bingfei Yan, Shaoli Liu, Wenzuo Li

引用次数: 0

Abstract

Density functional theory was used to study the insertion reaction of stannylenoid H₂SnLiF with CH₃X, SiH₃X (X = F, Cl, Br). Comparing the reaction barrier of H₂SnLiF with CH₃X, SiH₃X, it can be found that the order of the difficulty of insertion reaction is F > Cl > Br. The insertion reaction potential barrier of SiH₃X is lower than that of CH₃X, which means that SiH₃X is easier to react. According to the calculation results, the reaction law in THF solvent is consistent with that in vacuum, while in THF solvent, the barrier is lower and therefore more prone to reactions. This work provides theoretical support for the reaction properties of stannylenoids.

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锡类化合物 H2SnLiF 与 CH3X 和 SiH3X（X = F、Cl、Br）插入反应的理论预测

采用密度泛函理论研究了锡类化合物 H2SnLiF 与 CH3X、SiH3X（X = F、Cl、Br）的插入反应。比较了 H2SnLiF 与 CH3X、SiH3X 的反应势垒，发现插入反应的难易顺序为 F > Cl > Br。根据计算结果，在 THF 溶剂中的反应规律与真空中的反应规律一致，而在 THF 溶剂中，反应势垒较低，因此更容易发生反应。这项工作为链烯类化合物的反应特性提供了理论支持。

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

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.