Article ; Online: A Computational Study of the Electronic Properties of Heterocirculenes: Oxiflowers and Sulflowers.
ACS omega
2021 Volume 6, Issue 44, Page(s) 30085–30092
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 ... ...
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. |
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Language | English |
Publishing date | 2021-10-29 |
Publishing country | United States |
Document type | Journal Article |
ISSN | 2470-1343 |
ISSN (online) | 2470-1343 |
DOI | 10.1021/acsomega.1c04882 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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