水合HSO4−(H2O) n团簇中SOH基团的溶剂化

Journal of Chemical Research-s Pub Date : 2023-01-01 DOI:10.1177/17475198231153994

Huiyan Li

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引用次数: 0

摘要

通过谐波分析和从头算分子动力学模拟，分析了n = 6时HSO4−(H2O) n振动谱中的S=O拉伸峰和SOH弯曲峰。与S=O拉伸模式相比，SOH弯曲模式对水化程度和氢键波动更为敏感。SOH供体氢键在n = 4时逐渐稳定，并在n = 6时进一步缩短，这是理解红外多光子解离光谱中观察到的演化趋势的关键因素。

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The solvation of SOH group in hydrated HSO4−(H2O) n clusters

The S=O stretching and SOH bending peaks in the vibrational spectra of HSO4−(H2O) n , with n up to 6, are analyzed by both harmonic analysis and ab initio molecular dynamics simulation. The SOH bending mode is found to be much more sensitive to the extent of hydration and to the fluctuation of hydrogen bonds than the S=O stretching mode. The SOH donor hydrogen bond is gradually stabilized by n = 4, and further shortened up to n = 6, which is the key factor to understand the trend of evolution observed in the infrared multiple photon dissociation spectra.

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来源期刊

Journal of Chemical Research-s 化学科学, 有机化学, 有机合成

自引率

0.00%

发文量

审稿时长

1 months

期刊介绍： The Journal of Chemical Research is a peer reviewed journal that publishes full-length review and research papers in all branches of experimental chemistry. The journal fills a niche by also publishing short papers, a format which favours particular types of work, e.g. the scope of new reagents or methodology, and the elucidation of the structure of novel compounds. Though welcome, short papers should not result in fragmentation of publication, they should describe a completed piece of work. The Journal is not intended as a vehicle for preliminary publications. The work must meet all the normal criteria for acceptance as regards scientific standards. Papers that contain extensive biological results or material relating to other areas of science may be diverted to more appropriate specialist journals. Areas of coverage include: Organic Chemistry; Inorganic Chemistry; Materials Chemistry; Crystallography; Computational Chemistry.