Diradical Character of Neutral Heteroleptic Bis(1,2-dithiolene) Metal Complexes: Case Study of [Pd(Me<sub>2</sub>timdt)(mnt)] (Me<sub>2</sub>timdt = 1,3-Dimethyl-2,4,5-trithioxoimidazolidine; mnt<sup>2–</sup> = 1,2-Dicyano-1,2-ethylenedithiolate)
M. Carla Aragoni, Claudia Caltagirone, Vito Lippolis, Enrico Podda, Alexandra M. Z. Slawin, J. Derek Woollins, Anna Pintus, Massimiliano Arca
Abstract
= 24.9% and 27.5%, respectively). The computational approach developed here clearly shows that a rational design of the DC of bis(1,2-ditiolene) metal complexes, and hence their linear and nonlinear optical properties, can be achieved by a proper choice of the 1,2-dithiolene ligands based on their electronic structure.
Topics & Concepts
ChemistryDiradicalHomolepticSolvatochromismMetalSinglet stateLigand (biochemistry)Computational chemistryNatural bond orbitalElectronic structureCrystallographyChromophoreDensity functional theoryPhotochemistryMoleculeExcited stateAtomic physicsOrganic chemistryBiochemistryReceptorPhysicsOrganic and Molecular Conductors ResearchMagnetism in coordination complexesPerovskite Materials and Applications