title: Conformational stability, vibrational and NMR analysis, chemical potential and thermodynamical parameter of 3-tert-butyl-4-hydroxyanisole.
abstract: The FT-IR and FT-Raman spectra of 3-tert-butyl-4-hydroxyanisole (TBHA) molecule have been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. Optimized geometrical structure, harmonic vibrational frequencies has been computed by B3LYP level using 6-31G (d,p) and 6-311+G (d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies are analyzed and compared with theoretically predicted vibrational frequencies. The geometries and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. The Mulliken charges, the natural bonding orbital (NBO) analysis, the first-order hyperpolarizability of the investigated molecule were computed using DFT calculations. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) were calculated and analyzed. The isotropic chemical shift computed by (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the TBHA calculated using the gauge invariant atomic orbital (GIAO) method also shows good agreement with experimental observations.
authors.affiliation: Research Department of Physics, AA Government Arts College, Musiri 621211, India. Electronic address: brsbala@rediffmail.com.
authors.forename: V
authors.initials: V
authors.lastname: Balachandran
authors.affiliation: Department of Physics, Sri Saradha College for Women, Perambalur 621212, India.
authors.forename: V
authors.initials: V
authors.lastname: Karpagam
authors.affiliation: Research Department of Physics, AA Government Arts College, Musiri 621211, India.
authors.forename: B
authors.initials: B
authors.lastname: Revathi
authors.affiliation: Research Department of Physics, AA Government Arts College, Musiri 621211, India.
authors.forename: M
authors.initials: M
authors.lastname: Kavimani
authors.affiliation: PG Department of Physics, Government Arts College, Karur 639005, India.
authors.forename: G
authors.initials: G
authors.lastname: Santhi
mesh_terms: D002083:Butylated Hydroxyanisole / Q000737:chemistry*; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D066244:Proton Magnetic Resonance Spectroscopy; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D002083:Butylated Hydroxyanisole; C051362:3-tert-butyl-4-hydroxyanisole
keywords: 3-Tert-butyl-4-hydroxyanisole; DFT calculations; NMR; Thermodynamic functions