期刊
COGENT CHEMISTRY
卷 3, 期 -, 页码 -出版社
TAYLOR & FRANCIS AS
DOI: 10.1080/23312009.2017.1296342
关键词
DFT; electronegativity; stability; HOMO-LUMO gap
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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