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dc.contributor.authorAli Hussain, Reshak, Prof. Dr.
dc.contributor.authorKityk, Iwan V.
dc.contributor.authorRabah, Khenata, Prof. Dr.
dc.contributor.authorYarub, Al-Douri, Assoc. Prof. Dr.
dc.contributor.authorAuluck, Sushil, Dr.
dc.date.accessioned2014-01-14T14:26:53Z
dc.date.available2014-01-14T14:26:53Z
dc.date.issued2012-09
dc.identifier.citationSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 95, 2012, pages 582-588en_US
dc.identifier.issn1386-1425
dc.identifier.urihttp://www.sciencedirect.com/science/article/pii/S1386142512004076
dc.identifier.urihttp://dspace.unimap.edu.my:80/dspace/handle/123456789/31195
dc.descriptionLink to publisher's homepage at http://www.elsevier.com/en_US
dc.description.abstractAn 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.en_US
dc.language.isoenen_US
dc.publisherElsevier B.V.en_US
dc.subjectAb initio calculationsen_US
dc.subjectBiomaterialsen_US
dc.subjectOptical materialsen_US
dc.subjectOptical propertiesen_US
dc.subjectOrganic compoundsen_US
dc.titleAn 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 crystalsen_US
dc.typeArticleen_US
dc.contributor.urlmaalidph@yahoo.co.uken_US
dc.contributor.urliwank74@gmail.comen_US
dc.contributor.urlkhenata_rabah@yahoo.fren_US
dc.contributor.urlyaldouri@yahoo.comen_US
dc.contributor.urlsauluck@iitk.ac.inen_US


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