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

Autor:	Lam H. Nguyen
Rok vydání:	2021
Předmět:	Steric effects Materials science Degree (graph theory) Band gap General Chemical Engineering Circulene General Chemistry Conjugated system Article Organic semiconductor Chemistry chemistry.chemical_compound chemistry Chemical physics Molecule QD1-999 Sulflower
Zdroj:	ACS Omega ACS Omega, Vol 6, Iss 44, Pp 30085-30092 (2021)
ISSN:	2470-1343
DOI:	10.1021/acsomega.1c04882
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::671a64410716c6c17f8597d8917cde89 https://doi.org/10.1021/acsomega.1c04882 Zobrazit plný text záznamu