A Computational Study of the Electronic Properties of Heterocirculenes: Oxiflowers and Sulflowers

[Image: see text] This study investigated the relationship of electronic properties with some structural parameters of two circulene classes: Sulflowers and Oxiflowers. It is found that correlations between the HOMO-LUMO gap and some electronic properties of these circulenes are opposite to those of linear conjugated structures. Moreover, a new hybrid molecule, called an Oxisulflower, is proposed to be a potential structure for synthesizing as Sulflower. Also, a brand-new descriptor, namely, the “degree of non-planarity”, is evaluated with excellent correlations with the HOMO-LUMO gap of molecules in Oxiflower and Sulflower classes. The correlations have also shown that the steric characteristic of a structure can be controlled to modulate its band gap for studying the prediction science of the electronic properties in developing organic semiconductors.