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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
journal contribution
posted on 2017-05-05, 00:00 authored by Nicolai Ree, Mia Harring Hansen, Anders S. Gertsen, Kurt V. MikkelsenFormer 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.