{"title":"对氨基苯硫酚在甲醇和正己烷溶液中的低能激发单态","authors":"S. N. Tseplina, E. E. Tseplin","doi":"10.1134/s001814392470036x","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Optical absorption spectra of <i>para</i>-aminothiophenol in <i>n</i>-hexane and methanol solutions have been obtained. The calculation has been carried out using the TDDFT B3LYP/6-311+G(d,p) method taking into account the polarizable continuum model of the electronic spectra of the <i>p</i>-aminothiophenol molecule in <i>n</i>-hexane and its hydrogen-bonded complex with two methanol molecules in a methanol solution. Based on these calculations, the main absorption bands are interpreted and it is shown that the second excited singlet state is formed by a π → σ* electronic transition, which makes a significant contribution to the first absorption band of <i>p</i>-aminothiophenol in these solutions.</p>","PeriodicalId":12893,"journal":{"name":"High Energy Chemistry","volume":"246 1","pages":""},"PeriodicalIF":0.9000,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Low-Energy Excited Singlet States of para-Aminothiophenol in Methanol and n-Hexane Solutions\",\"authors\":\"S. N. Tseplina, E. E. Tseplin\",\"doi\":\"10.1134/s001814392470036x\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<h3 data-test=\\\"abstract-sub-heading\\\">Abstract</h3><p>Optical absorption spectra of <i>para</i>-aminothiophenol in <i>n</i>-hexane and methanol solutions have been obtained. The calculation has been carried out using the TDDFT B3LYP/6-311+G(d,p) method taking into account the polarizable continuum model of the electronic spectra of the <i>p</i>-aminothiophenol molecule in <i>n</i>-hexane and its hydrogen-bonded complex with two methanol molecules in a methanol solution. Based on these calculations, the main absorption bands are interpreted and it is shown that the second excited singlet state is formed by a π → σ* electronic transition, which makes a significant contribution to the first absorption band of <i>p</i>-aminothiophenol in these solutions.</p>\",\"PeriodicalId\":12893,\"journal\":{\"name\":\"High Energy Chemistry\",\"volume\":\"246 1\",\"pages\":\"\"},\"PeriodicalIF\":0.9000,\"publicationDate\":\"2024-07-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"High Energy Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1134/s001814392470036x\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"High Energy Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s001814392470036x","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Low-Energy Excited Singlet States of para-Aminothiophenol in Methanol and n-Hexane Solutions
Abstract
Optical absorption spectra of para-aminothiophenol in n-hexane and methanol solutions have been obtained. The calculation has been carried out using the TDDFT B3LYP/6-311+G(d,p) method taking into account the polarizable continuum model of the electronic spectra of the p-aminothiophenol molecule in n-hexane and its hydrogen-bonded complex with two methanol molecules in a methanol solution. Based on these calculations, the main absorption bands are interpreted and it is shown that the second excited singlet state is formed by a π → σ* electronic transition, which makes a significant contribution to the first absorption band of p-aminothiophenol in these solutions.
期刊介绍:
High Energy Chemistry publishes original articles, reviews, and short communications on molecular and supramolecular photochemistry, photobiology, radiation chemistry, plasma chemistry, chemistry of nanosized systems, chemistry of new atoms, processes and materials for optical information systems and other areas of high energy chemistry. It publishes theoretical and experimental studies in all areas of high energy chemistry, such as the interaction of high-energy particles with matter, the nature and reactivity of short-lived species induced by the action of particle and electromagnetic radiation or hot atoms on substances in their gaseous and condensed states, and chemical processes initiated in organic and inorganic systems by high-energy radiation.