Staff View: An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals

An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals

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Bibliographic Details
Main Authors:	Ali Hussain, Reshak, Prof. Dr., Kityk, Iwan V., Rabah, Khenata, Prof. Dr., Yarub, Al-Douri, Assoc. Prof. Dr., Auluck, Sushil, Dr.
Other Authors:	maalidph@yahoo.co.uk
Format:	Article
Language:	English
Published:	Elsevier B.V. 2014
Subjects:	Ab initio calculations Biomaterials Optical materials Optical properties Organic compounds
Online Access:	http://dspace.unimap.edu.my:80/dspace/handle/123456789/31195
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spelling	my.unimap-311952014-01-14T14:26:53Z An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals Ali Hussain, Reshak, Prof. Dr. Kityk, Iwan V. Rabah, Khenata, Prof. Dr. Yarub, Al-Douri, Assoc. Prof. Dr. Auluck, Sushil, Dr. maalidph@yahoo.co.uk iwank74@gmail.com khenata_rabah@yahoo.fr yaldouri@yahoo.com sauluck@iitk.ac.in Ab initio calculations Biomaterials Optical materials Optical properties Organic compounds Link to publisher's homepage at http://www.elsevier.com/ An ab initio investigation of the optical constants of 9-Methyl-3-Thiophen- 2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystal is performed within a framework of local density approximation (LDA), and the Engel-Vosko generalized gradient approximation (EV-GGA) exchange correlation potentials. It is established that there are two independent molecules (A and B) exhibiting different intra-molecular interactions: C-H⋯O (A) and C-H⋯N (B). These intra-molecular interactions favor stabilization of the crystal structure for molecules A and B. It should be emphasized that there exist remarkable π-π interactions between the pyrimidine rings of the two neighbors B molecules giving extra strengths and stabilizations to the superamolecular structure. These different intra-molecular interactions C-H⋯O (A) and C-H⋯N (B) and the π-π interaction between the pyrimidine rings of the two neighbors B molecules give principal contribution to dispersion of optical properties. With a view to seek deeper insight into the electronic structure, the optical properties were investigated. Our calculations show that the optical constants are very anisotropic. The EVGGA calculation shows a blue spectral shift of around 0.024 eV with significant changes in the spectra compared to the LDA calculation. The observed spectral shifts are in agreement with the calculated band structure and corresponding electron density of states. 2014-01-14T14:26:53Z 2014-01-14T14:26:53Z 2012-09 Article Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 95, 2012, pages 582-588 1386-1425 http://www.sciencedirect.com/science/article/pii/S1386142512004076 http://dspace.unimap.edu.my:80/dspace/handle/123456789/31195 en Elsevier B.V.
institution	Universiti Malaysia Perlis
building	UniMAP Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaysia Perlis
content_source	UniMAP Library Digital Repository
url_provider	http://dspace.unimap.edu.my/
language	English
topic	Ab initio calculations Biomaterials Optical materials Optical properties Organic compounds
spellingShingle	Ab initio calculations Biomaterials Optical materials Optical properties Organic compounds Ali Hussain, Reshak, Prof. Dr. Kityk, Iwan V. Rabah, Khenata, Prof. Dr. Yarub, Al-Douri, Assoc. Prof. Dr. Auluck, Sushil, Dr. An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
description	Link to publisher's homepage at http://www.elsevier.com/
author2	maalidph@yahoo.co.uk
author_facet	maalidph@yahoo.co.uk Ali Hussain, Reshak, Prof. Dr. Kityk, Iwan V. Rabah, Khenata, Prof. Dr. Yarub, Al-Douri, Assoc. Prof. Dr. Auluck, Sushil, Dr.
format	Article
author	Ali Hussain, Reshak, Prof. Dr. Kityk, Iwan V. Rabah, Khenata, Prof. Dr. Yarub, Al-Douri, Assoc. Prof. Dr. Auluck, Sushil, Dr.
author_sort	Ali Hussain, Reshak, Prof. Dr.
title	An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
title_short	An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
title_full	An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
title_fullStr	An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
title_full_unstemmed	An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
title_sort	ab initio density functional study of the optical functions of 9-methyl-3-thiophen-2-yi-thieno [3,2e] [1,2,4] thriazolo [4,3c] pyrimidine-8-carboxylic acid ethyl ester crystals
publisher	Elsevier B.V.
publishDate	2014
url	http://dspace.unimap.edu.my:80/dspace/handle/123456789/31195
_version_	1643796497158897664
score	13.222552

An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals

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