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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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. |
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Ab initio calculations Biomaterials Optical materials Optical properties Organic compounds |
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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 |
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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. 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 |