Structural study, NCA, FTIR, FT-Raman spectral investigations, NBO analysis and thermodynamic functions of N-benzyloxy carbonyl-L-alanine

Abstract

The FTIR and FT-Raman spectra of N-benzyloxy carbonyl-L-alanine have been recorded and analyzed. Natural bond orbital analysis has been carried out for various intra-molecular interactions that are responsible for the stabilization of the molecule. HOMO-LUMO energy gap has been computed with the help of density functional theory. The statistical thermodynamic functions (heat capacity, entropy, vibrational partition function and Gibbs energy) have been obtained for the range of temperature 100-1000 K. The infrared and Raman spectra have been also predicted from the calculated intensities. Comparison of the experimental and theoretical spectra values provides important information about the ability of the computational method to describe the vibrational modes. In addition to these, Mulliken’s atomic charges associated with each atom have also been reported and mapped molecular electrostatic potential (MEP) surfaces have also been performed with the same level of DFT.