The quantum mechanical calculations of the vibration spectra of the 1- fluorofulvene and the 2-fluor ofulvene molecules

Abstract EN

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 was 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.