Vibrational Analysis and Electronic Properties of Zwitterionic D-Phenylalanine
1Laboratoire de Physique des Techniques Expérimentales et ses Applications, Université de Médéa, ALGERIA; Faculté des Sciences, Département des Sciences de la Matière, Université de Médéa, ALGERIA
2Laboratoire de Physique des Techniques Expérimentales et ses Applications, Université de Médéa, ALGERIA
3Faculté des Sciences, Département des Sciences de la Matière, Université de Médéa, ALGERIA
2Laboratoire de Physique des Techniques Expérimentales et ses Applications, Université de Médéa, ALGERIA
3Faculté des Sciences, Département des Sciences de la Matière, Université de Médéa, ALGERIA
Sigma J Eng Nat Sci 2019; 10(): 309-316
Abstract
In this study, the experimental FT-IR spectrum of zwitterionic D-phenylalanine has been recorded at room temperature and interpreted by density functional theory (DFT) calculations. The optimized geometry and vibrational wavenumbers have been calculated using the DFT/B3LYP method with the def2-TZVP basis set. Some interesting electronic properties like the HOMO and LUMO energy levels and HOMO-LUMO energy gap have also been calculated.
Keywords: D-phenylalanine, IR spectroscopy, HOMO and LUMO analysis, DFT calculations.
