Designing Efficient Solar-Thermal Fuels with [n.n](9,10)Anthracene Cyclophanes: A Theoretical Perspective,The Journal of Physical Chemistry Letters

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Designing Efficient Solar-Thermal Fuels with [n.n](9,10)Anthracene Cyclophanes: A Theoretical Perspective
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-01-05 00:00:00 , DOI: 10.1021/acs.jpclett.7b03170
Gaurab Ganguly ₁ , Munia Sultana ₁ , Ankan Paul ₁

Affiliation

Molecular solar thermal storage (MOST) systems have been largely limited to three classes of molecular motifs: azo-benzene, norbornadiene, and transition metal based fulvalene-tetracarbonyl systems. Photodimerization of anthracene has been known for a century; however, this photoprocess has not been successfully exploited for MOST purposes due to its poor energy storage. Using well-calibrated theoretical methods on a series of [n.n](9,10)bis-anthracene cyclophanes, we have exposed that they can store solar energy into chemical bonds and can release in the form of heat energy on demand under mild conditions. The storage is mainly attributed to the strain in the rings formed by the alkyl linkers upon photoexcitation. Our results demonstrate that the gravimetric energy storage density for longer alkyl-chain linkers (n > 3) are comparable to those for the best-known candidates; however, it lacks some of the deleterious attributes of known systems, thus making the proposed molecules desirable targets for MOST applications.

中文翻译：

用[ n]设计高效的太阳热能燃料。n ]（9,10）蒽环环烷类化合物：一个理论视角

分子太阳能储热（MOST）系统主要限于三类分子基序：偶氮苯，降冰片二烯和基于过渡金属的富瓦烯-四羰基系统。蒽的光二聚化已经有一个世纪的历史了。然而，由于其光存储能力差，该光处理尚未成功用于MOST目的。在一系列[ n]上使用经过良好校准的理论方法。ñ]（9,10）双蒽环烷酮，我们已经暴露出它们可以将太阳能存储为化学键，并且可以在温和的条件下按需以热能的形式释放。储存主要归因于在光激发下由烷基连接基形成的环中的应变。我们的结果表明，较长的烷基链接头（n > 3）的重量能存储密度与最著名的候选物相当。然而，它缺乏已知系统的某些有害特性，因此使提出的分子成为MOST应用的理想靶标。

更新日期：2018-01-05

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