NBO, HOMO-LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF-DFT computational methods

This work deals with FT-IR, FT-Raman and FT-NMR spectral analysis and NBO, NLO, HOMO-LUMO and electronic transitions studies on veratrole. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands were interpreted with the aid of structure optimizations and geometrical parameter calculations based on Hartree-Fock (HF) and density functional theory (OFF) method with 6-311++G(d, p) basis set. A study on the electronic properties, such as HOMO and LUMO energies were performed by time independent OFT approach. In addition, molecular electrostatic potential (MEP), Natural Bond-Orbital (NBO) analysis and thermodynamic properties were performed. The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by gauge independent atomic orbital (GIAO) method and compared with experimental chemical shift. (C) 2014 Elsevier B.V. All rights reserved.