Journal :   Asian Journal of Research in Chemistry

Volume No. :   8

Issue No. :  1

Year :  2015

Pages :   60-65

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the Two New Halo Organic Compounds



Address:   Shahriar Ghammamy1*, NoorAhmad Qaitmas1,2, Amir Lashgari1
1Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran.
2Department of Chemistry, Faculty of Education, Faryab University, Faryab, Afghanistan
*Corresponding Author
DOI No: 10.5958/0974-4150.2015.00013.9

ABSTRACT:
Two new compounds formed from with C2BrF4O and C3ClF4OH. the combination of these two compounds has not yet made our theoretical section did former is expected to be made in the future 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 calculation results indicated that some selected bond length and bond angles values for the C2BrF4O and C3ClF4OH. The group point of compounds 1-2 are Cs respectively.
KEYWORDS:
Halo organic compounds, Electronic structure, Calculations, Vibrational analysis, B3LYP level.
Cite:
Shahriar Ghammamy, NoorAhmad Qaitmas, Amir Lashgari. Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the Two New Halo Organic Compounds. Asian J. Research Chem 8(1): January 2015; Page 60-65.
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