Photocontrollable Modulation of Frontier Molecular Orbital Energy Levels of Cyclopentenone-Based Diarylethenes,The Journal of Physical Chemistry A

当前位置： X-MOL 学术 › J. Phys. Chem. A › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Photocontrollable Modulation of Frontier Molecular Orbital Energy Levels of Cyclopentenone-Based Diarylethenes
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2021-04-22 , DOI: 10.1021/acs.jpca.1c01836
Andrey G. Lvov _{1,

2} , Martin Herder ₃ , Lutz Grubert ₃ , Stefan Hecht _{3,

4,

5} , Valerii Z. Shirinian ₆

Affiliation

Photoswitchable diarylethenes provide a unique opportunity to optically modulate frontier molecular orbital energy levels, thereby opening an avenue for the design of electronic devices such as photocontrollable organic field-effect transistors (OFETs). In the present work, the absolute position of the frontier orbital levels of nonsymmetrical diarylethenes based on a cyclopentenone bridge has been studied using cyclic voltammetry and density functional theory (DFT) calculations. It has been shown that varying heteroaromatic substituents make it possible to change the absolute positions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of both diarylethene photoisomers. The data obtained are used to refine the operation mechanism of the previously developed OFET devices, employing the cyclopentenone-derived diarylethenes at the dielectric/semiconductor interface.

中文翻译：

基于环戊烯酮的双芳烃前沿分子轨道能级的光控调制

可光开关的二芳烃为光学调节前沿分子轨道能级提供了独特的机会，从而为电子设备（例如可光控有机场效应晶体管（OFET））的设计开辟了道路。在目前的工作中，已使用循环伏安法和密度泛函理论（DFT）计算研究了基于环戊烯酮桥的非对称二芳烃的前沿轨道能级的绝对位置。已经表明，变化的杂芳族取代基使得可以改变两种二芳基乙烯光异构体的最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）的绝对位置。获得的数据用于完善先前开发的OFET设备的操作机制，

更新日期：2021-05-06

点击分享查看原文

点击收藏

阅读更多本刊新发论文