The Quantum Mechanical Calculations of the Vibration Spectra of the 1- Fluorofulvene and the 2-Fluorofulvene Molecules

Abstract

The thirty fundamental vibration modes along with their corresponding IR
absorption intensities for both of 1- and 2—fluorofulvene molecules were calculated
using the method based on the MINDO/3-FORCES MO model .The assignments of
all of these vibration modes were , also, carried out .The effect of the fluorine atom on
the vibration spectra of the two molecules were studied. It was shown that there is an
effect on the values of the frequencies and the corresponding IR absorption
intensities of the fundamental vibration modes associated with the methylene group
.In 1-fluorofulvene , any one of these normal modes has the higher frequency and, in
some cases, the lower IR absorption intensity values than the corresponding one in
the 2-fluorofulvene. In addition, the thermodynamic functions, Uo, Ho, So, Go , and Ao
for the two molecules were calculated.