A5060610520- Photochromic and Fluorescence Chemistry
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Porphyrin and Phthalocyanine Chemistry
- Organic Chemistry Cycloaddition Reactions
- Photochemistry and Electron Transfer Studies
- Photoreceptor and optogenetics research
- Solar Thermal and Photovoltaic Systems
- Synthesis and Properties of Aromatic Compounds
- TiO2 Photocatalysis and Solar Cells
- Gold and Silver Nanoparticles Synthesis and Applications
- Radical Photochemical Reactions
- Transition Metal Oxide Nanomaterials
- Organic Electronics and Photovoltaics
University of Copenhagen
2015-2019
Ørsted (Denmark)
2015-2019
We assess how the utilization of different DFT functionals for obtaining equilibrium geometries and vibrational frequencies affect description thermochemistry subsequent calculation optical properties a dihydroazulene–vinylheptafulvene photoswitch. The assessment covers nine popular (BLYP, B3LYP, CAM-B3LYP, M06-L, M06, M06-2X, PBE, PBE0, ωB97X-D) in conjugation with five Pople style basis sets (6-31+G(d), 6-31++G(d,p), 6-311+G(d), 6-311++G(d,p), 6-311++G(3df,3pd)). It is identified that only...
We have investigated the effects of substituents on properties dihydroazulene/vinylheptafulvene photoswitch. The focus is changes thermochemical by placing electron withdrawing and donating groups monocyano dicyano structures parent dihydroazulene vinylheptafulvene compounds. wish to increase energy storage capacity, that is, difference between isomers, photoswitch computational molecular design performed over 9000 electronic structure calculations using density functional theory. Based...
Former work has improved the energy storage capacity of dihydroazulene/vinylheptafulvene photo/thermoswitch by substitution with NH2 and NO2 in vacuum. This extends former investigating solvent effects systematically using cyclohexane, toluene, dichloromethane, ethanol, acetonitrile comparing them inclusion vacuum calculations. The investigation includes more than 8000 calculations density functional theory for comparison capacities, activation energies thermal conversion vinylheptafulvene...
This paper studies how nanoparticles affect photochromic systems, focusing on the influence of gold optical properties dihydroazulene/vinylheptafulvene (DHA/VHF) system.
A selection of 2,3‐diarylated photochromic dihydroazulenes (DHAs) was prepared by following two different protocols. The first protocol relies on the synthesis a 3‐bromo‐substituted dihydroazulene, which is subjected to Suzuki cross‐coupling reaction in final step. In second protocol, aryl substituents are introduced early synthesis. DHAs photoactive and undergo light‐induced ring‐opening reactions form vinylheptafulvene (VHF) isomers. These VHFs quickly converted back at room temperature...
We consider how nanoparticles affect molecular photoswitches and our focus is on the polarizabilities hyperpolarizabilities of dihydroazulene/vinylheptafulvene system changes, when compounds interact with gold nanoparticles. have utilized a combined quantum mechanical/molecular mechanical approach, where photochromic molecule described by time-dependent density functional theory using long-range-corrected CAM-B3LYP correlation consistent aug-cc-pVDZ basis-set. The are atoms having an atomic...