{"title":"DFT法研究电负性对氟和氯取代异恶唑结构、分光光度和热化学性质的影响","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":"{\"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}","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}
Effect of electronegativity on structural, spectrophotometric and thermo-chemical properties of fluorine and chlorine substituted isoxazoles by DFT method
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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