Vibrational Study and Electronic Parameters of "2-Diphenylphosphanyl- 6-fluoro-pyridine"using First Principle

Abstract

Vibrational investigations along with theoretical quantum chemical studies on “2-Diphenylphosphanyl-6-fluoro-pyridine (C17H14NFP)” have been carried out. The quantum chemical density functional method at B3LYP/3-21Glevel is used to obtain the equilibrium geometries of the title compound. We have also performed vibrational analysis of the title compound at their equilibrium geometries and established the complete assignments of the significant vibrational modes. Electronic parameters such as HOMO, LUMO and frontier orbital energy band gap, has been calculated. Besides it the thermodynamical parameters like internal thermal energy, entropy and constant volume specific heat capacity have been calculated.