Abstract
In the present methodical study, FT-IR, FT-Raman and NMR spectra of the L-Valine are recorded and the observed vibrational frequencies are assigned. The hybrid computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31+G(d,p) and 6-311++G(d,p) basis sets and the corresponding results are tabulated. The alternation of structure of amino acid due to the subsequent substitutions of CH 3 is investigated. The vibrational sequence pattern of the molecule related to the zwitter ion motion is analyzed. Moreover, 13 C NMR and 1 H NMR are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra are simulated and the chemical shifts related to TMS are compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The calculated HOMO and LUMO energies and the kubo gap analysis show that the occurring of charge transformation within the molecule. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. NLO properties related to Polarizability and hyperpolarizability is also discussed.
Highlights
L-Valine is a non polar α amino acid named as 2-amino-3methylbutanoic acid which is one of 20 proteinnogenic amino acids [1]
L-Valine greatly benefits the regulation of the immune system
The molecular structure of L-Valine belongs to CS point group symmetry
Summary
L-Valine is a non polar α amino acid named as 2-amino-3methylbutanoic acid which is one of 20 proteinnogenic amino acids [1]. L-Valine is an essential amino acid; it must be ingested, usually as a component of proteins. It is necessary for smooth nervous system and cognitive functioning. It is one of the three Branched Chain Amino Acids (BCAAs), the other two being L-leucine and L-isoleucine. L-Valine greatly benefits the regulation of the immune system. Perhaps the biggest benefits are experienced by athletes who perform long distance sports and bodybuilding. It is synthesized in plants via several steps starting from pyruvic acid. The intermediate α-ketoisovalerate undergoes reductive amination with glutamate [2]
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