Geometries , Vibration Frequencies , Normal Coordinates and IR Absorption Intensities of Newly Azo Imidazoles : 3,5-DMPID and 2,4-DMPID Molecules

Abstract

MINDO/3-FORCES calculations had been done after complete optimization of
geometry on two newly azo imidazoles: 3,5-DMPID and 2,4-DMPID molecules. The dipole
moments , geometric parameters, heats of formation, orbital energies, ionization energies and
the electron densities were reported. The (3N-6) fundamental vibration frequencies along
with their assignments and the corresponding IR absorption intensities for each one of the
two molecules were , also, listed. It was shown that the 2,4-DMPID molecule is the more
stable one and it has the lower dipole moment and the higher frequency value for the -N=Nstretch
fundamental vibration mode.