CWE/379/2017

当前世界环境

0973-4929 2320-8031

Enviro Research Publishers

CWE--21-00

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

2012-12-31

10.12944 / CWE.7.2.05 Volume 7 Volume 7 221-226 Abstract

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.

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