A theoretical study on molecular structure, frontier orbitals, vibrational spectra of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one – DFT approach

This paper contains theoretical study of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one. We have performed a comprehensive quantum chemical analysis with the help of combination DFT/B3LYP method and basis set 6-311++G(d, p). HOMO-LUMO and MESP plots used to describe Electronic properties of the compound. Prominent vibrational modes have been calculated and assigned for the vibrational infrared spectrum of the compound. The study provides more details of the compound for various use and pharmacological importance.