Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the α Halorganic Compounds
Najla Seidy1*and Shahriar Ghammamy1
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
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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 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://www.a-i-l-s-a.com/?p=2779
