{"title":"The solvation of SOH group in hydrated HSO4−(H2O) n clusters","authors":"Huiyan Li","doi":"10.1177/17475198231153994","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":15318,"journal":{"name":"Journal of Chemical Research-s","volume":"19 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Research-s","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1177/17475198231153994","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
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.
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.
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