How Flexible Is the Hydrogen Sulfide Molecule Structure? Influence of Hydrogen Sulfide Molecule Geometry on Its Hydrogen Bonds.

IF 3 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY ChemPlusChem Pub Date : 2024-09-21 DOI:10.1002/cplu.202400511

Milan R Milovavnović, Snežana D Zarić

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Abstract

The geometry of hydrogen sulfide was studied by calculating potential energy surface (PES) with over 1800 configurations. The calculations were performed at very accurate CCSD(T)/aug-cc-pvz5 level. The most stable geometry on the PES has bond angle (H-S-H) of 92.40° and bond length (S-H) of 1.338 Å. The PES shows that hydrogen sulfide is a quite flexible molecule. Namely, it can change the bonding angle (H-S-H) in the range of 15.6° (from 84.6° to 100.2°) and the bond lengths (S-H) in the range of 0.082 Å (from 1.299 Å to 1.381 Å) with an energy increase of only 1.0 kcal/mol. An influence of hydrogen sulfide geometry on its hydrogen bonds was studied on several hydrogen sulfide/hydrogen sulfide and water/hydrogen sulfide dimers. It showed that the change of hydrogen sulfide geometry does not influence the strength of hydrogen bond. Fully optimized geometries in gas and water solution phases revealed structural differences of both monomers and dimers in gas phase and water phase. SAPT analysis of the optimized dimer geometries showed that in all the dimers electrostatic is the most dominant contribution, while, in the dimers with hydrogen sulfide, the influence of dispersion contribution becomes quite pronounced.

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硫化氢分子结构有多灵活？硫化氢分子几何形状对其氢键的影响。

通过计算 1800 多种构型的势能面 (PES)，研究了硫化氢的几何形状。计算是在非常精确的 CCSD(T)/aug-cc-pvz5 水平上进行的。PES 上最稳定的几何构型的键角（H-S-H）为 92.40⁰，键长（S-H）为 1.338 Å。也就是说，它可以在 15.6⁰（从 84.6⁰到 100.2⁰）的范围内改变成键角 (H-S-H)，在 0.082 Å（从 1.299 Å 到 1.381 Å）的范围内改变成键长度 (S-H)，而能量仅增加 1.0 kcal/mol。在硫化氢/硫化氢和水/硫化氢二聚物上研究了硫化氢几何形状对其氢键的影响。结果表明，硫化氢几何形状的改变不会影响氢键的强度。在气相和水溶液相中完全优化的几何形状显示了单体和二聚体在气相和水相中的结构差异。对优化后的二聚体几何结构进行的 SAPT 分析表明，在所有二聚体中，静电作用是最主要的影响因素，而在含有硫化氢的二聚体中，分散作用的影响变得相当明显。

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

ChemPlusChem CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

5.90

自引率

0.00%

发文量

200

审稿时长

1 months

期刊介绍： ChemPlusChem is a peer-reviewed, general chemistry journal that brings readers the very best in multidisciplinary research centering on chemistry. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. Fully comprehensive in its scope, ChemPlusChem publishes articles covering new results from at least two different aspects (subfields) of chemistry or one of chemistry and one of another scientific discipline (one chemistry topic plus another one, hence the title ChemPlusChem). All suitable submissions undergo balanced peer review by experts in the field to ensure the highest quality, originality, relevance, significance, and validity.