Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for Fluorous Compounds: C13H12F7ClN2O

Authors: Shahriar Ghammamy, Masomeh Shahsavary

Abstract:

In this paper, the optimized geometries and frequencies of the stationary point and the minimum energy paths of C13H12F7ClN2O are calculated by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/ LANL2DZ calculation results indicated that some selected bond length and bond angles values for the C13H12F7ClN2O.

Keywords: C13H12F7ClN2O, vatural bond orbital, fluorous compounds, functional calculations