title: NBO, HOMO-LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF-DFT computational methods.
abstract: 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 (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by gauge independent atomic orbital (GIAO) method and compared with experimental chemical shift.
authors.affiliation: Periyar Maniammai University, Vallam, Thanjavur, India. Electronic address: suvidanam@gmail.com.
authors.forename: A
authors.initials: A
authors.lastname: Suvitha
authors.affiliation: Department of Physics, Tagore Arts College, Puducherry, India.
authors.forename: S
authors.initials: S
authors.lastname: Periandy
authors.affiliation: Department of Physics, Periyar Maniammai University, Thanjavur, India.
authors.forename: P
authors.initials: P
authors.lastname: Gayathri
mesh_terms: D000840:Anisoles / Q000032:analysis* / Q000737:chemistry; D002244:Carbon / Q000737:chemistry; D003198:Computer Simulation; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D015394:Molecular Structure; D010100:Oxygen / Q000737:chemistry; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000840:Anisoles; C005299:veratrole; D002244:Carbon; D010100:Oxygen
keywords: DFT; HOMO; LUMO; NBO; NLO; Veratrole (VRTL)