Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to biradical ground states through (hetero-)aromatic linkers
Rodger Rausch, Merle I. S. Röhr, David Schmidt, Ivo Krummenacher, Holger Braunschweig, Frank Würthner
Abstract
By variation of spacer aromaticity, a spin crossover from thienylene/furylene-linked quinones DPP2q/DPP3q to phenylene-bridged biradical DPP1˙˙ ( y 0 = 0.75) with a singlet open shell ground state (Δ E ST = 19 meV) was achieved.
Topics & Concepts
AromaticityChemistryGround stateComputational chemistryChemical physicsPhotochemistryMoleculeOrganic chemistryPhysicsAtomic physicsPorphyrin and Phthalocyanine ChemistrySynthesis and Properties of Aromatic CompoundsSynthesis and Characterization of Pyrroles