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
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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。
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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.

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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.
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