Refine your search
Collections
Co-Authors
Year
A B C D E F G H I J K L M N O P Q R S T U V W X Y Z All
Ghammamy, Shahriar
- Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the C13H10N4O2S Compounds
Abstract Views :374 |
PDF Views:2
Authors
Affiliations
1 Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, IR
1 Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, IR
Source
Asian Journal of Research in Chemistry, Vol 6, No 2 (2013), Pagination: 114-116Abstract
Two new compounds formed from with C13H10N4O2S In this paper, the optimized geometries and frequencies of the stationary point and the minimum-energy paths are calculated by using the DFT (B3LYP) methods with 6-311 basis sets. The geometries and normal modes of vibrations obtained from B3LYP/6-311 calculations are in good agreement with the experimentally observed data. B3LYP/6-311 calculation results indicated that some selected bond length and bond angles values for the C13H10N4O2S. The group point of compound is Cs respectivelyKeywords
Organic Compounds, Electronic structure, Calculations, Vibrational analysis, B3LYP level
References
- Ghammamy, Sh., Z. Anvarnia, M. Jafari, K. Mehrani, H. Tavakol, Z. Javanshir, and G. Rezaeibehbahani, 2009. Synthesis and characterization of two new halo complexes of Iodine (C4H9)4N[I2Br]- and (C4H9)4N[I2Cl]- and theoretical calculations of their structures. Main Group Chemistry, 8: 299 – 306.
- Becke, A. D. 1993 Density-Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys., 98: 5648-5652.
- Sundaraganesan, N. and S. Ilakiamani, 2007. Dominic Joshua B Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3, 4- dimethylbenzaldehyde. Spectrochimica Acta Part A., 68: 680- 687.
- Lewis, D. F. V., C. Ioannides, and D. V. Parke, 1994. Interaction of a series of nitriles with the alcohol-inducible isoform of P450: computer analysis of structure-activity relationships. Xenobiotica, 24: 401-408.
- Ralph, G. 1992. Chemical hardness and the electronic chemical potential Inorganic, chimica Acta, 198: 781-786.
- Fleming, I. 1976. Frontier Orbitals and Organic Chemical Reactions, Wiley, London, pp. 125.
- Zhang, W., D.P. Curran, 2006. Synthetic Application of Fluorous. Tetrahedron 62: 11837–11865.
- Smith, M. C., Y. Ciao, H. Wang and S. J. George, 2005. Coucouvanis D, Koutmos M, Sturhahn W, Alp EA, Zhao J, Kramer SP Normal-Mode Analysis of FeCl4- and Fe2S2Cl42- via Vibrational Mossbauer, Resonance Raman, and FT-IR Spectroscopies. Inorg. Chem., 44: 5562-5570.
- Vrajmasu, V. V., E. Mu¨nck, and E. L. Bominaar, 2004. Theoretical Analysis of the Jahn-Teller Distortions in Tetrathiolato Iron(II) Complexes. Inorg. Chem., 43: 4862–4866.
- Ghammamy, Sh., K. Mehrani, S. Rostamzadehmansor, and H. Sahebalzamani, 2011. Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes. Natural Science, 3, 683-688.
- Frisch, M. J. Trucks, G. W. 1998. GASSIAN 98 (Revision A. 3) Gaussian Inc., Pittsburgh, PA, USA.
- Sudha, S., N. Sundaraganesan, M. Kurt, M. Cinar, M. 2011. Karabacak, Molecular structure, vibrational spectroscopic, first order hyperpolarizability and HOMO, LUMO studies of 2- aminobenzimidazole. Journal of Molecular Structure, 84: 184- 195.