CWE/379/2017Current World Environment0973-49292320-8031Enviro Research PublishersCWE--21-00Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the α Halorganic Compounds2012-12-3110.12944/CWE.7.2.05Volume 7Volume 7221-226Abstract

In this paper, the optimized geometries and frequencies of the stationary point and the minimum-energy pathsof C<sub>3</sub>H<sub>2</sub>F<sub>4</sub>Br<sub>2</sub>are 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 C<sub>3</sub>H<sub>2</sub>F<sub>4</sub>Br<sub>2</sub>.

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