By applying the elastic scattering Green s function theory in combination with the hybrid density function theory, the electronic transport properties of molecular junctions constructed by the six_membered heterocyclic molecules, pyridazine_2,5_dithiol, pyrazine_2,5_dithiol, and pyrimidine_2,5_dithiol, have been studied.

Condensed Fukui function(CFF)was used to predict the reactive sites in electrophilic substitution ofpenta-heterocycles(pyrrole and furan),hexa-heterocycle(pyridine)and a series of mono-substituted heterocycles(ortho-,meta-and para-).