揭示卤代二聚体中非共价相互作用的能量复杂性

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-07-11 DOI:10.1002/qua.27445
Fang Liu, Likai Du
{"title":"揭示卤代二聚体中非共价相互作用的能量复杂性","authors":"Fang Liu,&nbsp;Likai Du","doi":"10.1002/qua.27445","DOIUrl":null,"url":null,"abstract":"<p>The understanding of noncovalent interactions is crucial in explaining critical phenomena such as self-assembly, chemical reactivity, and crystallization. This work examines the energetic diversity of conformations and local minima for several halogenated dimers, represented as R-X (R = H, F, CH<sub>3</sub>, CF<sub>3</sub>; X = Cl, Br, I). Thousands of configurations are randomly generated and refined through geometric optimizations to yield a diverse set of molecular conformers. Frequency calculations were performed for all optimized conformers to confirm that they are local minima. The noncovalent interactions in optimized dimers of halogen-containing molecules were analyzed with atom in molecules (AIM) method and symmetry-adapted perturbation theory (SAPT). Additionally, a protocol for generating machine learning models to recover accurate predictions of the physically meaningful SAPT energy components with minor computational cost is presented. These results deepen our understanding of the intricate energy balance and dedicated equilibrium of different noncovalent interactions in halogenated dimers.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 14","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Unveiling the energetic complexity of noncovalent interactions in halogenated dimers\",\"authors\":\"Fang Liu,&nbsp;Likai Du\",\"doi\":\"10.1002/qua.27445\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The understanding of noncovalent interactions is crucial in explaining critical phenomena such as self-assembly, chemical reactivity, and crystallization. This work examines the energetic diversity of conformations and local minima for several halogenated dimers, represented as R-X (R = H, F, CH<sub>3</sub>, CF<sub>3</sub>; X = Cl, Br, I). Thousands of configurations are randomly generated and refined through geometric optimizations to yield a diverse set of molecular conformers. Frequency calculations were performed for all optimized conformers to confirm that they are local minima. The noncovalent interactions in optimized dimers of halogen-containing molecules were analyzed with atom in molecules (AIM) method and symmetry-adapted perturbation theory (SAPT). Additionally, a protocol for generating machine learning models to recover accurate predictions of the physically meaningful SAPT energy components with minor computational cost is presented. These results deepen our understanding of the intricate energy balance and dedicated equilibrium of different noncovalent interactions in halogenated dimers.</p>\",\"PeriodicalId\":182,\"journal\":{\"name\":\"International Journal of Quantum Chemistry\",\"volume\":\"124 14\",\"pages\":\"\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-07-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Quantum Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/qua.27445\",\"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":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27445","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

了解非共价相互作用对于解释自组装、化学反应和结晶等关键现象至关重要。这项研究考察了以 R-X 表示的几种卤代二聚体(R = H、F、CH3、CF3;X = Cl、Br、I)的构象能量多样性和局部最小值。数千种构象是随机生成的,并通过几何优化进行了细化,从而产生了一系列不同的分子构象。对所有优化后的构象进行频率计算,以确认它们是局部最小值。利用分子中原子(AIM)方法和对称性适应扰动理论(SAPT)分析了含卤分子优化二聚体中的非共价相互作用。此外,还介绍了一种生成机器学习模型的协议,以较小的计算成本恢复对有物理意义的 SAPT 能量成分的准确预测。这些结果加深了我们对卤代二聚物中错综复杂的能量平衡和不同非共价相互作用的专用平衡的理解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Unveiling the energetic complexity of noncovalent interactions in halogenated dimers

The understanding of noncovalent interactions is crucial in explaining critical phenomena such as self-assembly, chemical reactivity, and crystallization. This work examines the energetic diversity of conformations and local minima for several halogenated dimers, represented as R-X (R = H, F, CH3, CF3; X = Cl, Br, I). Thousands of configurations are randomly generated and refined through geometric optimizations to yield a diverse set of molecular conformers. Frequency calculations were performed for all optimized conformers to confirm that they are local minima. The noncovalent interactions in optimized dimers of halogen-containing molecules were analyzed with atom in molecules (AIM) method and symmetry-adapted perturbation theory (SAPT). Additionally, a protocol for generating machine learning models to recover accurate predictions of the physically meaningful SAPT energy components with minor computational cost is presented. These results deepen our understanding of the intricate energy balance and dedicated equilibrium of different noncovalent interactions in halogenated dimers.

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
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
期刊最新文献
Issue Information Ultralarge Hyperpolarizability, Novel Ladder-Type Heteroarenes Electro-Optic Chromophores: Influence of Fused Heterocyclic π-System and Push–Pull Effect on Nonlinear Optical Properties The Interaction Between Fluorinated Additives and Imidazolyl Ionic Liquid Electrolytes in Lithium Metal Batteries: A First-Principles Study Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl-Teller Potential Model ISI Energy Change Due to an Edge Deletion
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1