D Mani maran - Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate.

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      Publication Details (including relevant citation   information):

      Joselin Beaula, T, Manimaran, D, Hubert Joe, I, Rastogi, V K,   Bena Jothy, V Spectrochimica acta. Part A, Molecular and   biomolecular spectroscopy 2014 126  170-7

      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. **** and LUMO energy gap value suggest the   possibility of charge transfer within the molecule. The   thermodynamic properties at different temperatures are also   calculated.

      Address (URL): http://www.ncbi.nlm.nih.gov/pubmed/24603115