PM3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings :1,3,4-oxadiazole and 1,3,4-thiadiazole

Abstract

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 Uo, Ho, So, Go, and Ao 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.