10 research outputs found
Exploring the Dihydroazulene/Vinylheptafulvene Photoswitch for Solar Thermal Energy Storage
No full textThe influence of nanoparticles on the polarizabilities and hyperpolarizabilities of photochromic molecules
No full textThe influence of nanoparticles on the excitation energies of the photochromic dihydroazulene/vinylheptafulvene system
No full textSimulation framework for screening of molecular solar thermal systems in the context of a hybrid device
No full textDensity Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage
No full textFormer 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
Characterisation of dihydroazulene and vinylheptafulvene derivatives using Raman spectroscopy:the CN-stretching region
No full textTheoretical investigation of substituent effects on the dihydroazulene/vinylheptafulvene photoswitch:increasing the energy storage capacity
No full textComputational Methodology Study of the Optical and Thermochemical Properties of a Molecular Photoswitch
No full textWe assess how the utilization of
different DFT functionals for
obtaining the equilibrium
geometries and vibrational frequencies affect the description of the
thermochemistry and subsequent calculation of the optical properties
of a dihydroazulene–vinylheptafulvene photoswitch. The assessment
covers nine popular DFT functionals (BLYP, B3LYP, CAM-B3LYP, M06-L,
M06, M06-2X, PBE, PBE0, and ωB97X-D) in conjugation with five
different Pople style basis sets (6-31+G(d), 6-31++G(d,p), 6-311+G(d),
6-311++G(d,p), and 6-311++G(3df,3pd)). It is identified that only
CAM-B3LYP, M06-2X, and PBE0 are able to quantitatively describe the
correct trends in the thermochemical properties. The subsequent calculation
of the optical properties using the CAM-B3LYP functional shows that
there is little difference in whether the CAM-B3LYP, M06-2X, or PBE0
functionals have been used to calculate the equilibrium geometries.
Utilizing the identified functionals, we investigate how the number
of electron withdrawing cyano substituents influence the thermochemistry
and optical properties of the molecular photoswitch
