In Silico Design of Dihydroazulene/Vinylheptafulvene Photoswitches for Solar-Energy Storage Guided by an All-Around Performance Descriptor**

IF 6.1 Q1 CHEMISTRY, MULTIDISCIPLINARY
Dr. Enrique M. Arpa, Prof. Bo Durbeej
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Abstract

A major challenge in the development of molecular photoswitches capable of storing and releasing solar energy is to simultaneously realize many of the performance criteria required of the switches for such applications. Here, we take on this challenge by introducing an all-around performance descriptor that combines three key criteria (related to energy density, storage time and light-absorption characteristics), and by using density functional theory methods to calculate its values for 52 newly designed dihydroazulene/vinylheptafulvene (DHA/VHF) switches. Thereby, we are able to identify several switches with excellent overall properties that contain a structural motif absent in all DHA/VHF compounds previously considered for solar-energy storage. For some of these switches, we also provide retrosynthetic analyses and demonstrate that they form the energy-storing VHF isomer through a facile DHA→VHF photoisomerization reaction. All in all, we conclude that these switches show great promise for further development towards applications in solar-energy storage.

Abstract Image

基于全方位性能描述符的太阳能储能用二氢偶氮烯/乙烯基七氟烯光开关的硅设计**
开发能够储存和释放太阳能的分子光开关的一个主要挑战是同时实现这种应用所需的开关的许多性能标准。在这里,我们通过引入一个综合了三个关键标准(与能量密度、存储时间和光吸收特性相关)的全面性能描述符,并通过密度泛函理论方法计算52个新设计的二氢偶氮烯/乙烯七氟乙烯(DHA/VHF)开关的值,来应对这一挑战。因此,我们能够确定几种具有优异整体性能的开关,这些开关包含以前考虑用于太阳能存储的所有DHA/VHF化合物中所缺乏的结构基序。对于其中一些开关,我们还提供了反合成分析,并证明它们通过简单的DHA形成储能VHF异构体!甚高频光异构反应。总而言之,我们得出结论,这些开关在太阳能储能方面的应用前景广阔。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
7.30
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0.00%
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