Effect of electronegativity on structural, spectrophotometric and thermo-chemical properties of fluorine and chlorine substituted isoxazoles by DFT method
{"title":"Effect of electronegativity on structural, spectrophotometric and thermo-chemical properties of fluorine and chlorine substituted isoxazoles by DFT method","authors":"Nilesh. U. Jadhao, A. Naik","doi":"10.1080/23312009.2017.1296342","DOIUrl":null,"url":null,"abstract":"Abstract The effect of electronegativity (F and Cl atom) on structural, spectrophotometric, thermo-chemical properties, and solvent effect on electronic absorption spectra of {3-(3,5-dichloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)amino] isoxazol-4-yl}(phenyl)methanone (Ia) and {3-(3,5-dichloro-2-hydroxyphenyl)-5-[(4-chlorophenyl)amino] isoxazol-4-yl}(phenyl) methanone (Ib) were studied by DFT method using PBE1PBE functional with 6-311++g (d, p) basis set. The results show that the electronegativity of halogen group affect the bond length, atomic charges, excited wavelength, molecular orbital energy gap, vibration frequency, thermo-chemical parameters, and stability of compounds.","PeriodicalId":10640,"journal":{"name":"Cogent Chemistry","volume":" ","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2017-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/23312009.2017.1296342","citationCount":"9","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Cogent Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/23312009.2017.1296342","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 9
Abstract
Abstract The effect of electronegativity (F and Cl atom) on structural, spectrophotometric, thermo-chemical properties, and solvent effect on electronic absorption spectra of {3-(3,5-dichloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)amino] isoxazol-4-yl}(phenyl)methanone (Ia) and {3-(3,5-dichloro-2-hydroxyphenyl)-5-[(4-chlorophenyl)amino] isoxazol-4-yl}(phenyl) methanone (Ib) were studied by DFT method using PBE1PBE functional with 6-311++g (d, p) basis set. The results show that the electronegativity of halogen group affect the bond length, atomic charges, excited wavelength, molecular orbital energy gap, vibration frequency, thermo-chemical parameters, and stability of compounds.
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