{"title":"含烯酮类似物杂原子构象性质的从头算和DFT研究及其与相关环类似物的比较","authors":"S. Z. Sayyed-alangi, M. T. Baei","doi":"10.1155/2012/380109","DOIUrl":null,"url":null,"abstract":"Minimum-energy and transition state geometries of 3-thioxoprop-2-enethial, 3-thioxoacrylaldehyde, 3-oxoprop-2-enethial, 3-selenoxoprop-2-enethial, 3-thioxoprop-2-eneselenal, 3-selenoxoprop-2-eneselenal, 3-oxoacrylaldehyde, 3-selenoxoacrylaldehyde and 3-oxoprop-2-eneselenal were calculated using HF, B3LYP and MP2 levels of theory and 6-31","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/380109","citationCount":"2","resultStr":"{\"title\":\"Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic Analogues\",\"authors\":\"S. Z. Sayyed-alangi, M. T. Baei\",\"doi\":\"10.1155/2012/380109\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Minimum-energy and transition state geometries of 3-thioxoprop-2-enethial, 3-thioxoacrylaldehyde, 3-oxoprop-2-enethial, 3-selenoxoprop-2-enethial, 3-thioxoprop-2-eneselenal, 3-selenoxoprop-2-eneselenal, 3-oxoacrylaldehyde, 3-selenoxoacrylaldehyde and 3-oxoprop-2-eneselenal were calculated using HF, B3LYP and MP2 levels of theory and 6-31\",\"PeriodicalId\":11519,\"journal\":{\"name\":\"E-journal of Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2012-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1155/2012/380109\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"E-journal of Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1155/2012/380109\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"E-journal of Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1155/2012/380109","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic Analogues
Minimum-energy and transition state geometries of 3-thioxoprop-2-enethial, 3-thioxoacrylaldehyde, 3-oxoprop-2-enethial, 3-selenoxoprop-2-enethial, 3-thioxoprop-2-eneselenal, 3-selenoxoprop-2-eneselenal, 3-oxoacrylaldehyde, 3-selenoxoacrylaldehyde and 3-oxoprop-2-eneselenal were calculated using HF, B3LYP and MP2 levels of theory and 6-31
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