SCF-MO Study of Cross-Conjugated Compounds

Several cross-conjugated compounds prossesing N and O heteroatoms were optimized at HF/6-31+G* level of theory. The results showed that all compounds were more stable at non-planar conformation and their relative stabilities in comparison with corresponding planar conformation were about 1.26-15.06 kcal/mol. Little relative stabilities (<20 kcal/mol) made them to be appropriate conductive nano-wires