Fine-tuning the diradical character of molecular systems the heteroatom effect

Heteroatoms were introduced as a novel modification strategy for fine-tuning the diradical character of molecular systems. Both the diradical character and the singlet-triplet energy gaps of diketopyrrolopyrrole based phenoxyl diradicaloids decreased as the size of the substituted heteroatoms (from O, S to Se atom) increased. Heteroatoms were introduced as a novel modification strategy for fine-tuning the diradical character of molecular systems.