Intersystem crossing processes in the 2CzPN emitter: a DFT/MRCI study including vibrational spin–orbit interactions
Ángela Rodríguez-Serrano, Fabian Dinkelbach, Christel M. Marian
Abstract
Multireference quantum chemical calculations were performed in order to investigate the (reverse) intersystem crossing ((R)ISC) mechanisms of 4,5-di(9<italic>H</italic>-carbazol-9-yl)-phthalonitrile (<bold>2CzPN</bold>).
Topics & Concepts
Intersystem crossingMultireference configuration interactionPhthalonitrileQuantum chemicalChemistryComputational chemistryPhotochemistryAtomic physicsPhysicsDensity functional theoryPhthalocyanineExcited stateMoleculeSinglet stateOrganic chemistryBasis setOrganic Light-Emitting Diodes ResearchMolecular Junctions and NanostructuresPhotochemistry and Electron Transfer Studies