Vibrational Spectra of the Ruthenium–Tris-Bipyridine Dication and Its Reduced Form in Vacuo
Musleh Uddin Munshi, Jonathan Martens, Giel Berden, Jos Oomens
Abstract
is delocalized over the three bpy ligands, while the long-range corrected LC-BLYP and the CAM-B3LYP functionals show it to be more localized on a single bpy ligand. Although these latter levels of theory fail to reproduce the experimentally observed IR frequencies, one may argue that the unusually large bandwidths observed in the spectrum are due to the fluxional character of a complex with the added electron not symmetrically distributed over the ligands. The experimental IR spectra presented here can serve as benchmark for further theoretical investigations.
Topics & Concepts
DicationDensity functional theoryChemistryIonDelocalized electronBipyridineMass spectrumSpectral lineCrystallographyComputational chemistryCrystal structurePhysicsAstronomyOrganic chemistryMolecular Sensors and Ion DetectionAnalytical chemistry methods developmentDNA and Nucleic Acid Chemistry