Pm3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings : 1, 3, 4-oxadiazole and 1, 3, 4-thiadiazole

Abstract EN

The PM3 semi empirical MO method within the Gaussian 03 program was used to study twelve newly synthesis compounds (1-12) along with the parent compound, 1, incorporating two heterocyclic 1, 3, 4-oxadiazole and 1, 3, 4-thiadiazole rings were studied theoretically using .

The geometric parameters, dipole moments, electron densities, HOMO and LUMO energies and thermodynamics data U, H, S, G, and A of these compounds were reported.

Finally, the intra molecular hydrogen bonding interaction between oxygen and hydrogen atoms within the same compound was discussed .It was shown that the compound with the NO2 substituent has the stronger intra hydrogen bonding interaction.