Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage

Ree Nicolai; Hansen Mia Harring; Gertsen Anders S.; Mikkelsen Kurt V.

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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

机译：密度函数理论研究系统上取代的二氢亚卓芳烃/乙烯基vene系统的溶剂作用：提高分子能量储存能力

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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.

机译：以前的工作通过用NH 2和NO 2的真空取代，改善了二氢唑啉烯/乙烯基酚vene照片/热循环的能量储存能力。该工作通过系统地使用环己烷，甲苯，二氯甲烷，乙醇和乙腈来研究溶剂效果，并将其与包含真空计算进行比较来延伸前者。该研究包括使用密度泛函理论的5000多种计算，以比较能量存储容量，用于乙烯基酚戊烯的热转化为二氢唑烯的激活能，以及UV Vis吸收光谱。因此，我们建立了设计和溶剂指南，以获得用于太阳能收集和存储装置的二羟基唑烯/乙烯基芳族vene系统的最佳性能。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2017年第46期|共10页
作者
Ree Nicolai; Hansen Mia Harring; Gertsen Anders S.; Mikkelsen Kurt V.;
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Univ Copenhagen Dept Chem Univ Pk 5 DK-2100 Copenhagen O Denmark;

Univ Copenhagen Dept Chem Univ Pk 5 DK-2100 Copenhagen O Denmark;

Univ Copenhagen Dept Chem Univ Pk 5 DK-2100 Copenhagen O Denmark;

Univ Copenhagen Dept Chem Univ Pk 5 DK-2100 Copenhagen O Denmark;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage [J] . Ree Nicolai, Hansen Mia Harring, Gertsen Anders S., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2017,第46期

机译：密度函数理论研究系统上取代的二氢亚卓芳烃/乙烯基vene系统的溶剂作用：提高分子能量储存能力
2. Structure and Frontier Molecular Orbital (FMO) energies of alpha-Keggin-type polyoxometalate [PW12O40](3-): A systematical study with different functionals of density functional theory [J] . Wu Han-Ni, Wang Jing, Li Hong, Computational & theoretical chemistry . 2016,第Null期

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3. Molecular solvent model of cylindrical electric double layers: A systematic study by Monte Carlo simulations and density functional theory [J] . Goel T, Patra CN, Ghosh SK, The Journal of Chemical Physics . 2008,第15期

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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

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