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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Attia, Mohamed I. El-Emam, Ali A. Van Alsenoy, Christian Almutairi, Maha S. Rosline Sebastian, S. H. Panicker, C. Yohannan |
| Description | Country affiliation: India Author Affiliation: Rosline Sebastian SH ( Department of Physics, Karpagam University, Eachanari, Coimbatore, Tamil Nadu, India); Attia MI ( Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia); Almutairi MS ( Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.); El-Emam AA ( Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.); Panicker CY ( Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.); Van Alsenoy C ( Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.) |
| Abstract | The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of normal modes vibrations was done using GAR2PED program. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with the XRD data. The calculated first hyperpolarizability is high and the title compound is an attractive candidate for further studies in nonlinear optical applications. To estimate the chemical reactivity of the molecule, the molecular electrostatic potential is calculated for the optimized geometry of the molecule. |
| ISSN | 13861425 |
| Volume Number | 132 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2014-11-11 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Electrons Spectrum Analysis, Raman Static Electricity Triazoles Chemistry Computer Simulation Crystallization Molecular Conformation Spectroscopy, Fourier Transform Infrared Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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