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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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. |
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Applied organic compound Crystal structure Electrochemical property Electronic structure Structural material |
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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 |
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Link to publisher's homepage at http://www.elsevier.com/ |
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maalidph@yahoo.co.uk |
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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 |