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International Journal of Innovation and Applied Studies
ISSN: 2028-9324     CODEN: IJIABO     OCLC Number: 828807274     ZDB-ID: 2703985-7
 
 
Saturday 17 November 2018

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Density functional theory investigation on the conformational analysis, molecular structure and FT-IR spectra of Tryptophan methyl-ester molecule


Volume 17, Issue 1, July 2016, Pages 13–32

 Density functional theory investigation on the conformational analysis, molecular structure and FT-IR spectra of Tryptophan methyl-ester molecule

Nabil Omri1, Mohammed Yahyaoui2, Seifeddine Bennia3, Sabri Messaoudi4, Fathi Moussa5, and Manef Abderrabba6

1 Laboratoire Matériaux, molécules et Applications, IPEST, Université de Carthage, BP51, 2070 La Marsa, Tunisia
2 Laboratoire Matériaux, molécules et Applications, IPEST, Université de Carthage, BP51, 2070 La Marsa, Tunisia
3 Laboratoire Matériaux, molécules et Applications, IPEST, Université de Carthage, BP51, 2070 La Marsa, Tunisia
4 Laboratoire Matériaux, molécules et Applications, IPEST, Université de Carthage, BP51, 2070 La Marsa, Tunisia
5 LETIAM, Groupe de Chimie Analytique de Paris Sud, EA 4041, IUT d’Orsay, Université Paris Sud 11, Plateau de Moulon, 91400 Orsay, France
6 Laboratoire Matériaux, molécules et Applications, IPEST, Université de Carthage, BP51, 2070 La Marsa, Tunisia

Original language: English

Received 19 May 2016

Copyright © 2016 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract


Tryptophan methyl-ester (TrpME) is derived from a natural amino acid, which contains an indole heterocycle. This gives tryptophan its absorption and fluorescence spectroscopic properties. TrpME has become a commonly tool used in many fields namely medicine which is considered as the most important one. In front of his major importance, we found interesting to make a theoretical study on the conformational analysis by DFT/B3LYP method with 6-31G(d,p) basis set to find the most stable form of TrpME. Seven staggered stable conformers were observed on the torsional potential energy surfaces, it is shown that TrpME_1 conformer (D1= 178.62

Author Keywords: Tryptophan methyl ester, DFT, absorption spectra, molecular structure.


How to Cite this Article


Nabil Omri, Mohammed Yahyaoui, Seifeddine Bennia, Sabri Messaoudi, Fathi Moussa, and Manef Abderrabba, “Density functional theory investigation on the conformational analysis, molecular structure and FT-IR spectra of Tryptophan methyl-ester molecule,” International Journal of Innovation and Applied Studies, vol. 17, no. 1, pp. 13–32, July 2016.