Electronic and Vibrational Manifold of Tetracyanoethylene–Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics
Federico Coppola, Paola Cimino, Fulvio Perrella, Luigi Crisci, Alessio Petrone, Nadia Rega
Abstract
.
Topics & Concepts
TetracyanoethyleneChemistryGround stateElectronic structureDensity functional theoryExcited stateSinglet stateAb initioChemical physicsIntermolecular forceAtomic electron transitionRelaxation (psychology)Absorption (acoustics)Molecular physicsComputational chemistryAtomic physicsMaterials sciencePhotochemistryMoleculeSpectral linePhysicsSocial psychologyPsychologyOrganic chemistryAstronomyComposite materialPhotochemistry and Electron Transfer StudiesSpectroscopy and Quantum Chemical StudiesFree Radicals and Antioxidants