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

TY - JOUR

T1 - Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems

T2 - Improving the Capability of Molecular Energy Storage

AU - Ree, Nicolai

AU - Hansen, Mia Harring

AU - Gertsen, Anders Skovbo

AU - Mikkelsen, Kurt Valentin

PY - 2017/11/22

Y1 - 2017/11/22

N2 - 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.

AB - 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.

U2 - 10.1021/acs.jpca.7b01346

DO - 10.1021/acs.jpca.7b01346

M3 - Journal article

C2 - 29116803

SN - 1089-5639

VL - 121

SP - 8856

EP - 8865

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

IS - 46

ER -