Modulating hydrogen bonding through Lewis acid complexation

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2024-06-03 DOI:10.1002/qua.27433

Lakhya J. Mazumder, Kangkan Sarmah, Ankur K. Guha

引用次数: 0

Abstract

Present calculations reveal that complexation with a Lewis acid such as BH₃ dramatically increases the strength of hydrogen bonding between H₂O, H₂S, HF, HCl, and NH₃ dimers. The increase in strength is attributed to the increase in electrostatic component. The interaction energies were found to increase by two to three folds (more than 50% increase in interaction energies). Detailed electronic structure analyses within the realm of quantum theory of atoms in molecules and non-covalent interaction index confirms the strengthening of hydrogen bonding due to Lewis acid complexation. Decomposition of interaction energies using symmetry adapted perturbation theory reveals that the increase in interaction energy (more than 60%) is due to the dramatic increase in electrostatic component.

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通过路易斯酸络合调节氢键

目前的计算显示，与路易斯酸（如 BH3）的络合会显著增加 H2O、H2S、HF、HCl 和 NH3 二聚体之间的氢键强度。强度的增加归因于静电成分的增加。研究发现，相互作用能增加了两到三倍（相互作用能增加 50%以上）。根据分子中原子的量子理论和非共价相互作用指数进行的详细电子结构分析证实，路易斯酸络合加强了氢键。使用对称性适应扰动理论对相互作用能进行分解后发现，相互作用能的增加（超过 60%）是由于静电成分的急剧增加。

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

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.