Spectroscopic Behaviour of Copper(II) Complexes Containing 2-Hydroxyphenones
Emmie Chiyindiko, Еrnst H.G. Langner, Jeanet Conradie
Abstract
Theoretical investigations by density functional theory (DFT) and time-dependent DFT (TD-DFT) methods shed light on how the type of ligand or attached groups influence the electronic structure, absorption spectrum, electron excitation, and intramolecular and interfacial electron transfer of the Cu(II) complexes under study. The findings provide new insight into the designing and screening of high-performance dyes for dye-sensitized solar cells (DSSCs).
Topics & Concepts
Density functional theoryIntramolecular forceCopperElectron transferAbsorption spectroscopyTime-dependent density functional theoryChemistryAbsorption (acoustics)Dye-sensitized solar cellElectronic structureExcitationPhotochemistryLigand (biochemistry)Computational chemistryChemical physicsMaterials sciencePhysical chemistryStereochemistryOrganic chemistryPhysicsOpticsReceptorBiochemistryQuantum mechanicsElectrolyteComposite materialElectrodeTiO2 Photocatalysis and Solar CellsPhotochemistry and Electron Transfer StudiesAdvanced Photocatalysis Techniques