M. Shabanian, H. Moghanian, M. Hajibeygi, A. Mohamadi
{"title":"Theoretical Investigation of Solvation Effects on the Tautomerism of Maleic Hydrazide","authors":"M. Shabanian, H. Moghanian, M. Hajibeygi, A. Mohamadi","doi":"10.1155/2012/976161","DOIUrl":null,"url":null,"abstract":"A DFT study is used to calculate structural data of tautomers of maleic hydrazide (MH) in the gas phase and selected solvents such as benzene (non-polar solvent), tetrahydrofuran (polar aprotic solvent) and methanol (protic solvent), dimethyl sulfoxide (polar aprotic solvent) and water (protic solvent) using PCM model. All tautomers are optimized at the B3LYP/6−31","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"107-112"},"PeriodicalIF":0.0000,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/976161","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"E-journal of Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1155/2012/976161","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 2
Abstract
A DFT study is used to calculate structural data of tautomers of maleic hydrazide (MH) in the gas phase and selected solvents such as benzene (non-polar solvent), tetrahydrofuran (polar aprotic solvent) and methanol (protic solvent), dimethyl sulfoxide (polar aprotic solvent) and water (protic solvent) using PCM model. All tautomers are optimized at the B3LYP/6−31