Ab Initio and Density Functional Theory Studies on D-Serine

The Hartee-Fock and density functional method (B3LYP) with 6–311++G (d, p) basis set were employed to study the structural and spectroscopic properties of amino acid D-serine in ground state. The structural and vibrational parameters of amino acid D-serine were obtained using optimised conformer. Using Vibrational Energy Distribution Analysis (VEDA) 4 program and theoretically obtained FTIR and FT-Raman data complete assignment of vibrations and analysis of fundamental modes of the compound were done. Thermodynamic properties, Mulliken charges and natural charges were also determined. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (b) and Molecular Electrostatic Potential (MESP) of the molecule were computed using DFT calculations. 1 H and 13 C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method.