MOLECULAR STRUCTURE AND SPECTROSCOPIC STUDY (FTIR AND FTRaman) OF DL-2-amino-4-pentanoic ACID BY QUANTUM COMPUTATIONS

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G. NAGESWARI
GENE GEORGE
S. RAMALINGAM
M. GOVINDARAJAN

Abstract

Molecular structure (Fourier Transform Raman and Infrared spectra) of DL-2-amino-4-pentanoic acid (DLAPD) have been recorded and the observed vibrational frequencies are assigned and tabulated. The Gaussian hybrid computational calculations were determined by HF and DFT methods with basis sets. Potential energy scan curves have been accomplished with dihedral angles SC1 (C2-C5-C7-C14) and SC2 (C7-C5-C2-C1), the connection between the CC bonds, respectively. The change of structure of amino acid due to the addition of subsequent substitutions of methylene and amino chain is investigated. The detailed vibrational assignments of key modes along with the observed and is calculated at HF and DFT levels using the triple split valence basis set. It plays a vital role in the production of different pharmaceutical and cosmetics industries. The chemical dimension of the entire molecule depends upon substitutions in the compound. The maximum positive region is placed on the methyl groups and amino groups indicating a bearable site for nucleophilic attacks. Mulliken charge of all the carbon atoms carries a negative value in the aliphatic chain which leads to a redistribution of electron density. The dipole moment in a molecule is one of the significant electronic dimensions. These structural studies would help understand the reactivity of the compound of this type.

Keywords:
DLAPD, NMR, GIAO, chemical shift, MEP

Article Details

How to Cite
NAGESWARI, G., GEORGE, G., RAMALINGAM, S., & GOVINDARAJAN, M. (2018). MOLECULAR STRUCTURE AND SPECTROSCOPIC STUDY (FTIR AND FTRaman) OF DL-2-amino-4-pentanoic ACID BY QUANTUM COMPUTATIONS. Journal of Applied Physical Science International, 10(5), 230-240. Retrieved from http://www.ikppress.org/index.php/JAPSI/article/view/4407
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Original Research Article