title: Molecular geometry, conformational, vibrational spectroscopic, molecular orbital and Mulliken charge analysis of 2-acetoxybenzoic acid.
abstract: The Fourier transform infrared (FT-IR) and FT-Raman spectra of 2-acetoxybenzoic acid (2ABA), a painkiller agent were recorded in the region 4000-450 cm(-1) and 5000-50 cm(-1) respectively. Hartree Fock (HF) and Density functional theory (DFT) methods have been used to determine its optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands of the title molecule. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations were done at HF and DFT/B3LYP level with 6-311++G(d,p) basis set. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) analysis. The Mulliken charges, UV-Visible spectral analysis and HOMO-LUMO energy gap have been calculated and reported. The B3LYP method of calculated parameters is a good complement with the experimental findings. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated and discussed. The electrostatic potential (ESP) contour surface and molecular electrostatic potential (MESP) of the molecule were constructed.
authors.affiliation: Department of Physics, Karpagam University, Eachanari, Coimbatore 641021, TN, India. Electronic address: govindmscmed@gmail.com.
authors.forename: P
authors.initials: P
authors.lastname: Govindasamy
authors.affiliation: Research and Development St. Peter's Institute of Higher Education and Research, St. Peter's University, Avadi, Chennai 600054, TN, India.
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
authors.affiliation: Department of Physics, Presidency College, Chennai 600005, India.
authors.forename: S
authors.initials: S
authors.lastname: Srinivasan
mesh_terms: D000465:Algorithms; D000700:Analgesics / Q000737:chemistry; D001241:Aspirin / Q000737:chemistry; D001565:Benzoates / Q000737:chemistry*; D002626:Chemistry, Pharmaceutical; D018360:Crystallography, X-Ray; D005740:Gases; D006358:Hot Temperature; D008968:Molecular Conformation; D011208:Powders; D012984:Software; D013053:Spectrophotometry; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000700:Analgesics; D001565:Benzoates; D005740:Gases; D011208:Powders; D001241:Aspirin
keywords: 2-Acetoxybenzoic acid; DFT; ESP; FT-Raman; FTIR; HF