Geometries, vibration frequencies, normal coordinates and irabsorption intensities of newly azo imidazoles : 3,5-dmpid and 2,4-dmpid molecules

الملخص EN

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.