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

• Veratrole were examined by FT-IR, FT-Raman and FT-NMR techniques, HF and DFT methods.
• NLO, NBO and NMR chemical shift analysis of the molecule were studied.
• UV; HOMO, LUMO, MEP of the molecule were calculated.

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 (DFT) 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 DFT approach. In addition, molecular electrostatic potential (MEP), Natural Bond-Orbital (NBO) analysis and thermodynamic properties were performed. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by gauge independent atomic orbital (GIAO) method and compared with experimental chemical shift.

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