{"title":"气相中乙基甲基砜结构和热力学性质的量子化学计算","authors":"Liana S. Gabrielyan, Z. Papanyan","doi":"10.46991/pysu:b/2023.57.3.199","DOIUrl":null,"url":null,"abstract":"A detailed conformational analysis of ethyl methyl sulfone has been carried out using quantum chemical approaches, by revealing all stable conformers, their energy, structural parameters, relative population, and IR spectra at different levels of theory. Thermochemical parameters, such as energy, entropy and heat capacity of ethyl methyl sulfone stable conformers in the gas phase were calculated directly using the wB97XD/6-311++G(2df, 2pd) density functional theory method. Some correlation has been established between the structural characteristics of various conformers and their thermodynamic properties.","PeriodicalId":20692,"journal":{"name":"Proceedings of the YSU B: Chemical and Biological Sciences","volume":"41 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"QUANTUM CHEMICAL CALCULATION OF STRUCTURAL AND THERMODYNAMIC PROPERTIES OF ETHYL METHYL SULFONE IN THE GAS PHASE\",\"authors\":\"Liana S. Gabrielyan, Z. Papanyan\",\"doi\":\"10.46991/pysu:b/2023.57.3.199\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A detailed conformational analysis of ethyl methyl sulfone has been carried out using quantum chemical approaches, by revealing all stable conformers, their energy, structural parameters, relative population, and IR spectra at different levels of theory. Thermochemical parameters, such as energy, entropy and heat capacity of ethyl methyl sulfone stable conformers in the gas phase were calculated directly using the wB97XD/6-311++G(2df, 2pd) density functional theory method. Some correlation has been established between the structural characteristics of various conformers and their thermodynamic properties.\",\"PeriodicalId\":20692,\"journal\":{\"name\":\"Proceedings of the YSU B: Chemical and Biological Sciences\",\"volume\":\"41 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-11-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Proceedings of the YSU B: Chemical and Biological Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.46991/pysu:b/2023.57.3.199\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Proceedings of the YSU B: Chemical and Biological Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.46991/pysu:b/2023.57.3.199","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
QUANTUM CHEMICAL CALCULATION OF STRUCTURAL AND THERMODYNAMIC PROPERTIES OF ETHYL METHYL SULFONE IN THE GAS PHASE
A detailed conformational analysis of ethyl methyl sulfone has been carried out using quantum chemical approaches, by revealing all stable conformers, their energy, structural parameters, relative population, and IR spectra at different levels of theory. Thermochemical parameters, such as energy, entropy and heat capacity of ethyl methyl sulfone stable conformers in the gas phase were calculated directly using the wB97XD/6-311++G(2df, 2pd) density functional theory method. Some correlation has been established between the structural characteristics of various conformers and their thermodynamic properties.
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