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

Nicolai Ree; Mia Harring Hansen; Anders Skovbo Gertsen; Kurt Valentin Mikkelsen

doi:10.1021/acs.jpca.7b01346

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

Nicolai Ree, Mia Harring Hansen, Anders Skovbo Gertsen, Kurt Valentin Mikkelsen

12 Citations (Scopus)

Abstract

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.

Original language	English
Journal	Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volume	121
Issue number	46
Pages (from-to)	8856-8865
Number of pages	10
ISSN	1089-5639
DOIs	https://doi.org/10.1021/acs.jpca.7b01346
Publication status	Published - 22 Nov 2017

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Ree, N., Hansen, M. H., Gertsen, A. S., & Mikkelsen, K. V. (2017). Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 121(46), 8856-8865. https://doi.org/10.1021/acs.jpca.7b01346

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 Skovbo et al.

In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 121, No. 46, 22.11.2017, p. 8856-8865.

Research output: Contribution to journal › Journal article › Research › peer-review

Ree, N, Hansen, MH, Gertsen, AS & Mikkelsen, KV 2017, 'Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 121, no. 46, pp. 8856-8865. https://doi.org/10.1021/acs.jpca.7b01346

Ree N, Hansen MH, Gertsen AS, Mikkelsen KV. Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2017 Nov 22;121(46):8856-8865. doi: 10.1021/acs.jpca.7b01346

Ree, Nicolai ; Hansen, Mia Harring ; Gertsen, Anders Skovbo et al. / Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems : Improving the Capability of Molecular Energy Storage. In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2017 ; Vol. 121, No. 46. pp. 8856-8865.

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abstract = "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.",

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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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