Structure reactivity analysis for Phenylalanine and Tyrosine
Abstract
Phenylalanine (Phe) is one of the amino acids that cannot be produced in the body and must be ingested through diet. Tyrosine (Tyr) is also a non-essential amino acid and can be produced by Phe hydroxylation in the liver when the dietary intake of Tyr is low. Structure analysis is very important to know the correct synthesis and the reactivity of the molecule. In this study, the characterization of Phe and Tyr molecules were investigated using quantum chemical calculations. The molecular geometry for both molecules was determined using density functional theory (B3LYP) by handling the 6-311++G(d,p) basis set. The method of TD-DFT which is based on the B3LYP/6-31++G(d,p) level, was utilized in ethanol solvent to find the electronic absorption spectra. In addition, frontier molecular orbitals, electrostatic potential and molecular charge distributions analysis were carried out by B3LYP/6-311++G(d,p) theory. The energy differences between HOMO and LUMO for Phe were obtained as 0.19851 eV, which have a good argument with the reactivity compared with tyrosine, and energy band gap was 0.20501 eV
Keywords
Phenylalanine, Tyrosine, DFT, HOMO, LUMO
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