Structure reactivity analysis for Phenylalanine and Tyrosine

نویسندگان

چکیده

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

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ژورنال

عنوان ژورنال: Cumhuriyet Science Journal

سال: 2021

ISSN: ['2587-2680', '2587-246X']

DOI: https://doi.org/10.17776/csj.881654