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• W2588256914 endingPage "1296342" @default.
• W2588256914 startingPage "1296342" @default.
• W2588256914 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." @default.
• W2588256914 created "2017-02-24" @default.
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• W2588256914 date "2017-01-01" @default.
• W2588256914 modified "2023-09-30" @default.
• W2588256914 title "Effect of electronegativity on structural, spectrophotometric and thermo-chemical properties of fluorine and chlorine substituted isoxazoles by DFT method" @default.
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• W2588256914 doi "https://doi.org/10.1080/23312009.2017.1296342" @default.
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