FT-IR, FT-Raman, UV-Vis Spectra and Quantum Chemical Studies on Aspartame
The complete vibrational assignment and analysis of the fundamental modes of aspartame was carried out using the experimental FT-IR, FT-Raman and quantum chemical studies. Ultraviolet–visible (UVvis) spectrum was investigated by time dependent DFT (TD-DFT).Features of the electronic absorption spectrum in the UV-visible regions were assigned based on TD-DFT calculation. The HOMO–LUMO energy gap has been calculated. The intra-molecular contacts have been interpreted using natural bond orbital (NBO) analysis. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule.