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

Journal of Applied Physical Science International

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Title MOLECULAR STRUCTURE AND SPECTROSCOPIC STUDY (FTIR AND FTRaman) OF DL-2-amino-4-pentanoic ACID BY QUANTUM COMPUTATIONS
 
Creator NAGESWARI, G.
GEORGE, GENE
RAMALINGAM, S.
GOVINDARAJAN, M.
 
Description 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.
 
Publisher International Knowledge Press
 
Date 2018-12-28
 
Type info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
 
Format application/pdf
 
Identifier http://www.ikprress.org/index.php/JAPSI/article/view/4407
 
Source Journal of Applied Physical Science International; 2018 - Volume 10 [Issue 5]; 230-240
2395-5279
 
Language eng
 
Relation http://www.ikprress.org/index.php/JAPSI/article/view/4407/4061
 
Rights Copyright (c) 2018 © Copyright International Knowledge Press. All rights reserved.
 

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