Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4−, [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], via ab initio molecular dynamics

Fulvio Perrella, Alessio Petrone, Nadia Rega

2021Physical Chemistry Chemical Physics18 citationsDOI

Abstract

symmetric gas-phase structure was found to be induced by water solvation. Vibrational analysis reproduced experimental values for ligand symmetric and asymmetric stretchings, linking the observed shifts with respect to the gas-phase to a complex solvent distribution around the system. This is the groundwork for future excited-state nuclear and electronic dynamics to monitor non-equilibrium processes of CT excitation in complex environments, such as exciton migration in photovoltaic technologies.

Topics & Concepts

SolvationChemistryExcited stateMoleculeMolecular dynamicsChemical physicsMolecular vibrationComputational chemistryPhysical chemistryAtomic physicsOrganic chemistryPhysicsPhotochemistry and Electron Transfer StudiesSpectroscopy and Quantum Chemical StudiesFree Radicals and Antioxidants

Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)<sub>2</sub>(NCS)<sub>2</sub>]<sup>4−</sup>, [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], <i>via ab initio</i> molecular dynamics

Abstract

Topics & Concepts