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杂环并苯电子性质的计算研究：氧化花烯和硫化花烯

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

作者信息

Nguyen Lam H

机构信息

Institute for Computational Science and Technology, Ho Chi Minh City 700000, Vietnam.

Faculty of Chemistry, VNUHCM-University of Science, 227 Nguyen Van Cu Street, Ho Chi Minh City 700000, Vietnam.

出版信息

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

DOI:10.1021/acsomega.1c04882
PMID:34778680
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8582269/
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.

摘要

本研究调查了两类轮烯（硫轮烯和氧轮烯）的电子性质与一些结构参数之间的关系。研究发现，这些轮烯的最高已占分子轨道（HOMO）-最低未占分子轨道（LUMO）能隙与某些电子性质之间的相关性与线性共轭结构的相关性相反。此外，还提出了一种名为氧硫轮烯的新型杂化分子，它可能是一种有潜力合成硫轮烯的结构。同时，评估了一种全新的描述符，即“非平面度”，它与氧轮烯和硫轮烯类分子的HOMO-LUMO能隙具有良好的相关性。这些相关性还表明，在开发有机半导体时，可以通过控制结构的空间特征来调节其带隙，以研究电子性质的预测科学。

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