10.1021/acs.jpca.7b01346.s001
Nicolai Ree
Nicolai
Ree
Mia Harring Hansen
Mia Harring
Hansen
Anders S. Gertsen
Anders S.
Gertsen
Kurt V. Mikkelsen
Kurt V.
Mikkelsen
Density Functional Theory Study of the Solvent Effects
on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems:
Improving the Capability of Molecular Energy Storage
American Chemical Society
2017
UV
activation energies
vacuum calculations
energy harvesting
dihydroazulene
energy storage capacities
8000 calculations
Solvent Effects
Density Functional Theory Study
energy storage capacity
NH 2
Molecular Energy Storage
2017-05-05 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Density_Functional_Theory_Study_of_the_Solvent_Effects_on_Systematically_Substituted_Dihydroazulene_Vinylheptafulvene_Systems_Improving_the_Capability_of_Molecular_Energy_Storage/5583859
Former work has improved the energy
storage capacity of the dihydroazulene/vinylheptafulvene
photo/thermoswitch by substitution with NH<sub>2</sub> and NO<sub>2</sub> 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.