title: Molecular structure, NBO analysis, electronic absorption and vibrational spectral analysis of 2-Hydroxy-4-Methoxybenzophenone: reassignment of fundamental modes.
abstract: Vibrational frequencies of 2-Hydroxy-4-Methoxybenzophenone (HMB) have been reassigned with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The conformational analyses were performed and the energies of the different possible conformers were determined. The geometry of different conformers of the compounds were optimized with B3LYP method using 6-311++G(d,p) basis set to characterize all stationary points as minima. The optimized structural parameters of the most stable conformer were used in the vibrational frequency calculations. The force constants obtained from the B3LYP/6-311++G(d,p) method have been utilized in the normal coordinate analysis. The temperature dependence of the thermodynamic properties, heat capacity at constant pressure (Cp), entropy (S) and enthalpy change (ΔH) for the compound was also determined by B3LYP/6-311++G(d,p) method. The total electron density and Molecular electrostatic potential surfaces of the molecules were constructed by Natural Bond Orbital analysis using B3LYP/6-311++G(d,p) method to display electrostatic potential (electron+nuclei) distribution, molecular shape, size, and dipole moments of the molecule. The electronic properties, HOMO and LUMO energies were measured.
authors.affiliation: Department of Physics, Bishop Moore College, Mavelikara, Alappuzha 690110, Kerala, India; Department of Physics, CMS College, Kottayam 686001, Kerala, India.
authors.forename: Lynnette
authors.initials: L
authors.lastname: Joseph
authors.affiliation: Department of Physics, Bishop Moore College, Mavelikara, Alappuzha 690110, Kerala, India. Electronic address: dsajanbmc@gmail.com.
authors.forename: D
authors.initials: D
authors.lastname: Sajan
authors.affiliation: Department of Chemistry, Nanjing University of Science and Technology, Xialingwei 200, Nanjing, People's Republic of China.
authors.forename: K
authors.initials: K
authors.lastname: Chaitanya
authors.affiliation: Department of Physics, Noorul Islam Centre for Higher Education, Kumaracoil, Kumaracoil 629180, India.
authors.forename: T
authors.initials: T
authors.lastname: Suthan
authors.affiliation: Centre for Crystal Growth, SSN College of Engineering, Kalavakkam, Kalavakkam 603110, India.
authors.forename: N P
authors.initials: NP
authors.lastname: Rajesh
authors.affiliation: Department of Physics, CMS College, Kottayam 686001, Kerala, India.
authors.forename: Jayakumary
authors.initials: J
authors.lastname: Isac
mesh_terms: D001577:Benzophenones / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D001577:Benzophenones; C005290:oxybenzone
keywords: Conformational analysis; FT-IR spectra; NBO; Normal coordinate analysis; Raman spectra