title: Molecular conformational stability and Spectroscopic analysis of Parared with experimental techniques and quantum chemical calculations.
abstract: The complete vibrational assignment and analysis of the fundamental modes of Parared was carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically from the optimized geometry of the compound from the DFT-B3LYP gradient calculations employing 6-31G(d,p) and 6-311++G(d,p) basis sets. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear properties such as electric dipole moment and first hyperpolarizability of Parared have been computed using B3LYP quantum chemical calculations. Finally, the Mulliken population analysis on atomic charges of the title compound has been calculated.
authors.affiliation: Department of Physics, SCSVMV University, Enathur, Kanchipuram 631 561, India.
authors.forename: R
authors.initials: R
authors.lastname: Srinivasaraghavan
authors.affiliation: Department of Physics, SCSVMV University, Enathur, Kanchipuram 631 561, India.
authors.forename: S
authors.initials: S
authors.lastname: Thamaraikannan
authors.affiliation: Department of Physics, L.N. Govt. College, Ponneri 601 204, India. Electronic address: sri_sesha@yahoo.com.
authors.forename: S
authors.initials: S
authors.lastname: Seshadri
authors.affiliation: Department of Physics, Pallavan College of Engineering, Kanchipuram 631502, India.
authors.forename: T
authors.initials: T
authors.lastname: Gnanasambandan
mesh_terms: D004396:Coloring Agents / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D004396:Coloring Agents
keywords: MEP; NBO; NLMO; PED; Parared