title: Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate.
abstract: The Fourier Transform Infrared and Raman spectra of the L-Valinium formate have been recorded and analyzed. The assignments of the bands of the vibrational spectra have been carried out with the aid of Normal Coordinate Analysis following the calculated quantum mechanical force field methodology. Optimized geometry of the molecule has computed using of Density Functional Theory method. Natural Bond Orbital Analysis, Mulliken's net charges and the atomic natural charges are also predicted. HOMO and LUMO energy gap value suggest the possibility of charge transfer within the molecule. The thermodynamic properties at different temperatures are also calculated.
authors.affiliation: Department of Physics and Research Centre, Women's Christian College, Nagercoil, Tamil Nadu 629 001, India.
authors.forename: T
authors.initials: T
authors.lastname: Joselin Beaula
authors.affiliation: Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695 015, Kerala, India.
authors.forename: D
authors.initials: D
authors.lastname: Manimaran
authors.affiliation: Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695 015, Kerala, India.
authors.forename: I
authors.initials: I
authors.lastname: Hubert Joe
authors.affiliation: Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad 201 002, India; RD Foundation Engineering College, NH 58, Kadrabad, Modinagar, Ghaziabad, India.
authors.forename: V K
authors.initials: VK
authors.lastname: Rastogi
authors.affiliation: Department of Physics and Research Centre, Women's Christian College, Nagercoil, Tamil Nadu 629 001, India. Electronic address: benaezhil@yahoo.com.
authors.forename: V
authors.initials: V
authors.lastname: Bena Jothy
mesh_terms: D005561:Formates / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014633:Valine / Q000031:analogs & derivatives*
chemical_list: D005561:Formates; C030544:formic acid; D014633:Valine
keywords: DFT; FTIR; NBO; PED; Raman