期刊
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
卷 7, 期 24, 页码 19496-19504出版社
AMER CHEMICAL SOC
DOI: 10.1021/acssuschemeng.9b04503
关键词
mechanochemistry; photochemistry; mechanophotochemistry; tuning spectra; optomechanics; norbornadiene; molecular solar-thermal systems
资金
- Spanish MINECO [CTQ2016-80600-P]
- University of Alcal [CCGP2017-EXP/027]
- Spanish Ministerio de Ciencia, InnovaciOn y Universidades
- Universidad de Alcala
Molecular solar-thermal systems (MOST) offer a promising alternative to store and release solar energy compared to more conventional solar cells. Especially, the norbornadiene-based system was found to be, until now, the most efficient organic-based MOST offering, when opportunely substituted, several promising candidates that could lead to commercial use. Nevertheless, all carried out experimental attempts largely lack a proper design, hence finding difficulties in improving selected MOST properties. Here, a novel theoretical approach is described and applied to the norbornadiene-quadricyclane system, with the goal to study the effect of applied mechanical external forces, which can be traduced into a steric substitution effect. Especially we found that, while the absorption energy cannot be almost modified, the stored energy can be increased by ca. 70 kJ/mol and, at the same time, a consistent increase (ca. 10 kJ/mol) of the quadricyclane activation energy can be obtained. Moreover, we show that optimal complex forces, resulting from a combination of different contributions, could be suitably converted into substitution patterns and allow further improvements of the MOST properties.
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