Abstract
In this work, the vibrational spectral analysis of the DL Alaninium fumarate compound was carried out by using FT-Raman and FT-IR spectroscopic techniques. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-311G(d,p) basic set. The observed vibrational wave numbers were compared with calculated results. The molecular stability and bond strength has been investigated by applying the natural bond orbital (NBO) analysis. The calculated HOMO and LUMO energies show that charge transfer occurs with in the molecule and other results observed shows the NLO active nature of DL Alaninium fumarate.