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Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the α Halorganic Compounds

Najla Seidy1 * and Shahriar Ghammamy1

DOI: http://dx.doi.org/10.12944/CWE.7.2.05

In this paper, the optimized geometries and frequencies of the stationary point and the minimum-energy pathsof C3H2F4Br2are calculated by using the DFT (B3LYP) methods with LANL2DZbasis sets. B3LYP/LANL2DZcalculation results indicated that some selected bond length and bond angles values for the C3H2F4Br2.

Halo fluoroalkane,C3H2F4Br2,Electronic structure,Calculations,Vibrational analysis,B3LYP level

Copy the following to cite this article:

Seidy N, Ghammamy S. Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the α Halorganic Compounds. Curr World Environ 2012;7(2):221-226 DOI:http://dx.doi.org/10.12944/CWE.7.2.05

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Seidy N, Ghammamy S. Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the α Halorganic Compounds. Curr World Environ 2012;7(2):221-226. Available from: http://www.cwejournal.org/?p=2779

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