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

Lam H Nguyen

doi:10.1021/acsomega.1c04882

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

ACS Omega. 2021 Oct 29;6(44):30085-30092. doi: 10.1021/acsomega.1c04882. eCollection 2021 Nov 9.

Author

Lam H Nguyen^{1

2}

Affiliations

¹ Institute for Computational Science and Technology, Ho Chi Minh City 700000, Vietnam.
² Faculty of Chemistry, VNUHCM-University of Science, 227 Nguyen Van Cu Street, Ho Chi Minh City 700000, Vietnam.

Abstract

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.