Molecular structure and DFT molecular orbital calculations of amino acid Tyrosine

The optimized geometry and intermolecular hydrogen bonding of amino acid tyrosine have been investigatedwith the help of B3LYP density functional theory using 6-311G(d) basis set. The electronic properties, such as HOMOand LUMO energies, NBO analysis, dipole moment, and polarizability were done by DFT approach. The calculatedHOMO and LUMO energies show that charge transfer occurs within molecule. Also, natural bond orbital (NBO)analysis has been done to study the stability of the molecule arising from charge delocalization. The strong hydrogenbonded interface of the dimerized system is shown by the natural bond orbital analysis.

Keywords:

Tyrosine (Tyr) , Electronic properties , NBO analysis