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In this examination, we report a combined experimental and theoretical study on molecular structure and vibrational spectra of 4-amino-3-phenylbutanoic acid. Vibrational spectra were analyzed on the basis of potential energy distribution (PED) of each vibrational mode, which provides quantitative as well as qualitative interpretation of IR and Raman spectra. The theoretical UV-visible range of the compound are utilized to examine the visible absorption maxima (λ max ). HOMO-LUMO energy gap and other related atomic properties are additionally determined. The non-linear optical properties such as dipole moment (µ), polarizability (α tot ) and molecular first order hyperpolarizability (β) of the 4-amino-3-phenylbutanoic acid compound are computed with B3LYP/6-311++G(d,p) level of theory. In addition a molecular docking study has supported the anticonvulsant activity of the 4-amino-3-phenylbutanoic acid molecule.

Quantum Chemical Computations, Molecular Docking, Experimental and DFT Calculation of 4-Amino-3-Phenylbutanoic Acid