分子间相互作用对晶体中1-卤硅烷结构影响的量子化学研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-06-18 DOI:10.1016/j.comptc.2025.115307

Elena F. Belogolova

{"title":"分子间相互作用对晶体中1-卤硅烷结构影响的量子化学研究","authors":"Elena F. Belogolova","doi":"10.1016/j.comptc.2025.115307","DOIUrl":null,"url":null,"abstract":"<div><div>The influence of the molecular environment on the structure of 1-chloro- and 1-fluorosilatrane in crystals was studied by quantum-chemistry methods using various cluster models. The most realistic models of the 1-chlorosilatrane environment in crystals were found to be the clusters with explicitly defined its nearest neighbors in the crystal lattice, calculated in a polar medium. Modeling of intermolecular interactions between 1-chlorosilatrane and its environment showed that the presence of acetonitrile molecules in the crystal lattice of this compound can be neglected when considering its structural features. Non-covalent interaction analysis showed that only very weak van der Waals attraction acts between the central 1-chlorosilatrane molecule and its surroundings in crystals. A large contraction of the Si ← N bond (by ∼0.3 Å) during the transition from the gas phase to the crystal does not result in a change of its nature. The results obtained confirm the shorter Si ← N distance in 1-chlorosilatrane compared to that in 1-fluorosilatrane in the solid phase.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115307"},"PeriodicalIF":3.0000,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Quantum chemical study of the influence of intermolecular interactions on the structure of 1-halosilatranes in crystals\",\"authors\":\"Elena F. Belogolova\",\"doi\":\"10.1016/j.comptc.2025.115307\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The influence of the molecular environment on the structure of 1-chloro- and 1-fluorosilatrane in crystals was studied by quantum-chemistry methods using various cluster models. The most realistic models of the 1-chlorosilatrane environment in crystals were found to be the clusters with explicitly defined its nearest neighbors in the crystal lattice, calculated in a polar medium. Modeling of intermolecular interactions between 1-chlorosilatrane and its environment showed that the presence of acetonitrile molecules in the crystal lattice of this compound can be neglected when considering its structural features. Non-covalent interaction analysis showed that only very weak van der Waals attraction acts between the central 1-chlorosilatrane molecule and its surroundings in crystals. A large contraction of the Si ← N bond (by ∼0.3 Å) during the transition from the gas phase to the crystal does not result in a change of its nature. The results obtained confirm the shorter Si ← N distance in 1-chlorosilatrane compared to that in 1-fluorosilatrane in the solid phase.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1251 \",\"pages\":\"Article 115307\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-06-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X25002439\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X25002439","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

采用量子化学方法，利用不同的簇模型研究了分子环境对晶体中1-氯硅烷和1-氟硅烷结构的影响。晶体中1-氯硅烷环境的最真实模型是在极性介质中计算的晶格中具有明确定义的最近邻居的簇。1-氯硅烷与环境分子间相互作用的模型表明，在考虑其结构特征时，可以忽略该化合物晶格中乙腈分子的存在。非共价相互作用分析表明，晶体中中心1-氯硅烷分子与周围分子之间仅发生非常弱的范德华引力作用。在从气相到晶体的转变过程中，Si←N键的大收缩（约0.3 Å）不会导致其性质的改变。结果证实，在固相中，1-氯硅烷中的Si←N距离比1-氟硅烷中的Si←N距离短。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Quantum chemical study of the influence of intermolecular interactions on the structure of 1-halosilatranes in crystals

查看原文本刊更多论文

Quantum chemical study of the influence of intermolecular interactions on the structure of 1-halosilatranes in crystals

The influence of the molecular environment on the structure of 1-chloro- and 1-fluorosilatrane in crystals was studied by quantum-chemistry methods using various cluster models. The most realistic models of the 1-chlorosilatrane environment in crystals were found to be the clusters with explicitly defined its nearest neighbors in the crystal lattice, calculated in a polar medium. Modeling of intermolecular interactions between 1-chlorosilatrane and its environment showed that the presence of acetonitrile molecules in the crystal lattice of this compound can be neglected when considering its structural features. Non-covalent interaction analysis showed that only very weak van der Waals attraction acts between the central 1-chlorosilatrane molecule and its surroundings in crystals. A large contraction of the Si ← N bond (by ∼0.3 Å) during the transition from the gas phase to the crystal does not result in a change of its nature. The results obtained confirm the shorter Si ← N distance in 1-chlorosilatrane compared to that in 1-fluorosilatrane in the solid phase.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.