title: NBO, conformational, NLO, HOMO-LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods.
abstract: In this study, FT-IR, FT-Raman, NMR and UV spectra of 1-phenyl-1-propanol, an intermediate of anti-depressant drug fluoxetine, has been investigated. The theoretical vibrational frequencies and optimized geometric parameters have been calculated by using HF and density functional theory with the hybrid methods B3LYP, B3PW91 and 6-311+G(d,p)/6-311++G(d,p) basis sets. The theoretical vibrational frequencies have been found in good agreement with the corresponding experimental data. (1)H and (13)C NMR spectra were recorded and chemical shifts of the molecule were compared to TMS by using the Gauge-Independent Atomic Orbital (GIAO) method. A study on the electronic and optical properties, absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies are performed using HF and DFT methods. The thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures are also calculated. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. The local reactivity of the molecule has been studied using the Fukui function. NLO properties related to polarizability and hyperpolarizability are also discussed.
authors.affiliation: Department of Physics, St. Joseph College of Arts and Science, Cuddalore, Tamil Nadu, India; Bharathiyar University, Coimbatore, Tamil Nadu, India. Electronic address: puduvaixavier@gmail.com.
authors.forename: S
authors.initials: S
authors.lastname: Xavier
authors.affiliation: Department of Physics, Tagore Arts College, Puducherry, India.
authors.forename: S
authors.initials: S
authors.lastname: Periandy
authors.affiliation: Department of Physics, A.V.C. College, Mayiladuthurai, Tamil Nadu, India.
authors.forename: S
authors.initials: S
authors.lastname: Ramalingam
mesh_terms: D001592:Benzyl Alcohols / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D001592:Benzyl Alcohols; C007656:alpha-ethylbenzyl alcohol
keywords: 1-Phenyl-1-propanol; Chemical shifts; Fukui function; HOMO–LUMO; Hyperpolarizability; NBO