Abstract
Author(s): Swati A Gadkhe* and Anil B Naik
ABSTRACT The Density Functional Theory (DFT) calculations have been performed to investigate the thermodynamical, electronic structure, spectroscopic properties and solvent effect on electronic absorption spectra of fluorine and chlorine substituted coumarin isoxazolines (Ia) and (Ib) by using PBE1PBE functional with 6-311g basis set. The results revealed 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.