FT-IR, FT-Raman, UV-Vis Spectra and Quantum Chemical Studies on Aspartame

  • Gunasekaran S Research & Development, St.Peter’s Univerisity, Avadi, Chennai-600 054, India
  • Rajesh P Department of Physics, Pachaiyappa’s College, Chennai 600030, India
  • Gnanasambandan T Department of Physics, Pallavan College of Engineering, Kanchipuram-63150, India
  • Manikandan A Department of Physics, D.G.V College, Arumbakkam, Chennai 600 106, India
  • Seshadri S Department of Physics, L.N.Govt. Arts College , Ponneri- 601204. India
Keywords: FT-IR, FT-Raman, DFT, NBO

Abstract

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.

Published
2019-08-19