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...

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Hauptverfasser:	Yadav, Sandeep, Kumar, Amrendra
Format:	Tagungsbericht
Sprache:	eng
Schlagworte:	Chemical analysis Infrared radiation Molecular orbitals Molecular structure Quantum chemistry Vibrational spectra
Online-Zugang:	Volltext
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