Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage,The Journal of Physical Chemistry A

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Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-11-08 00:00:00 , DOI: 10.1021/acs.jpca.7b01346
Nicolai Ree ₁ , Mia Harring Hansen ₁ , Anders S. Gertsen ₁ , Kurt V. Mikkelsen ₁

Affiliation

Former work has improved the energy storage capacity of the dihydroazulene/vinylheptafulvene photo/thermoswitch by substitution with NH₂ and NO₂ in vacuum. This work extends the former by investigating the solvent effects systematically using cyclohexane, toluene, dichloromethane, ethanol, and acetonitrile and comparing them with the inclusion of vacuum calculations. The investigation includes more than 8000 calculations using density functional theory for comparison of energy storage capacities, activation energies for the thermal conversion of vinylheptafulvene to dihydroazulene, and UV–Vis absorption spectra. We thereby establish design and solvent guidelines in order to obtain an optimal performance of the dihydroazulene/vinylheptafulvene system for use in a solar energy harvesting and storing device.

中文翻译：

系统取代的二氢氮杂烯/乙烯基庚二烯体系的溶剂作用的密度泛函理论研究：提高分子能量存储的能力

以前的工作通过用NH ₂和NO ₂取代提高了二氢杂氮烯/乙烯基七氟乙炔光电/热开关的储能能力在真空中。这项工作通过使用环己烷，甲苯，二氯甲烷，乙醇和乙腈系统地研究溶剂效果，并将其与真空计算结果进行比较，从而扩展了前者。该研究包括使用密度泛函理论进行的8000多次计算，用于比较储能能力，乙烯基庚烯富烯热转化为二氢氮杂烯的活化能以及UV-Vis吸收光谱。因此，我们建立了设计和溶剂指南，以便获得用于太阳能收集和存储设备的二氢氮杂烯/乙烯基庚二烯体系的最佳性能。

更新日期：2017-11-09

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