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Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr., Zeyad A., Alahmed, Auluck, Sushil, Dr., Jan Chysky, Prof. Dr.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier B. V. 2015
Subjects:
Applied organic compound
Crystal structure
Electrochemical property
Electronic structure
Structural material
Online Access:http://dspace.unimap.edu.my:80/xmlui/handle/123456789/39279
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spelling my.unimap-392792015-03-24T02:07:58Z Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Zeyad A., Alahmed Auluck, Sushil, Dr. Jan Chysky, Prof. Dr. maalidph@yahoo.co.uk vc@unimap.edu.my zalahmed@ksu.edu.sa sauluck@iitk.ac.in jan.chysky@fs.cvut.cz Applied organic compound Crystal structure Electrochemical property Electronic structure Structural material Link to publisher's homepage at http://www.elsevier.com/ A comprehensive theoretical density functional investigation of the electronic crystal structure, chemical bonding, and the electron charge densities of 9-Methyl-3-Thiophen-2-YI-Thieno [3, 2-e] [1, 2, 4] Thriazolo [4,3-c] Pyrimidine-8-Carboxylic Acid Ethyl Ester (C15H 12N4O2S2) is performed. The density of states at Fermi level equal to 5.50 (3.45) states/Ry cell, and the calculated bare electronic specific heat coefficient is found to be 0.95 (0.59) mJ/mole-K2 for the local density approximation (Engel-Vosko generalized gradient approximation). The electronic charge density space distribution contours in (1 0 0) and (1 1 0) planes were calculated. We find that there are two independent molecules (A and B) in the asymmetric unit exhibit intramolecular C-H.O, C-H.N interactions. This intramolecular interaction is different in molecules A and B, where A molecule show C-H.O interaction while B molecule exhibit C-H.N interaction. We should emphasis that there is π-π interaction between the pyrimidine rings of the two neighbors B molecules gives extra strengths and stabilizations to the superamolecular structure. The calculated distance between the two neighbors pyrimidine rings found to be 3.345 Å, in good agreement with the measured one (3.424(1) Å) 2015-03-24T02:07:58Z 2015-03-24T02:07:58Z 2014-06 Article Journal of Magnetism and Magnetic Materials, vol. 361, 2014, pages 206-211 0304-8853 http://dspace.unimap.edu.my:80/xmlui/handle/123456789/39279 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 Applied organic compound
Crystal structure
Electrochemical property
Electronic structure
Structural material
spellingShingle Applied organic compound
Crystal structure
Electrochemical property
Electronic structure
Structural material
Ali Hussain, Reshak, Prof. Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Zeyad A., Alahmed
Auluck, Sushil, Dr.
Jan Chysky, Prof. Dr.
Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] 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.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Zeyad A., Alahmed
Auluck, Sushil, Dr.
Jan Chysky, Prof. Dr.
format Article
author Ali Hussain, Reshak, Prof. Dr.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Zeyad A., Alahmed
Auluck, Sushil, Dr.
Jan Chysky, Prof. Dr.
author_sort Ali Hussain, Reshak, Prof. Dr.
title Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals
title_short Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals
title_full Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals
title_fullStr Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals
title_full_unstemmed Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals
title_sort density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-thiophen-2-yi-thieno [3,2-e] [1, 2, 4] thriazolo [4,3-c] pyrimidine-8-carboxylic acid ethyl ester crystals
publisher Elsevier B. V.
publishDate 2015
url http://dspace.unimap.edu.my:80/xmlui/handle/123456789/39279
_version_ 1643799019024023552
score 13.18916

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