Electronic structures in the triplet states of polypyridine iridium(III) complexes

Electronic peculiarities of the excited states of [RuN5C]+ vs. [RuN6]2+ polypyridine complexes: insight from theory.

The ground state, oxidized ground state, (3)MLCT and (3)MC excited states have been studied by DFT and TDDFT for two Ru(II) complexes bearing an N(6) or N(5)C coordination sphere. The effect of replacing one Ru-N dative bond by one Ru-C covalent bond have been studied and quantified on their ground state by the means of geometry optimization, NBO analysis and calculation of their IR vibrations....

Polypyridine Complexes

Electronic Properties of Triplet States of Azabenzenes

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Electronic structures of cyclometalated palladium complexes in the higher oxidation states.

The electronic and redox properties of a series of cyclometalated Pd complexes with oxidation states of +2, +3 and +4 were examined using a range of currently available spectroscopic and electrochemical techniques. Changes in metal-ligand bond lengths were established by X-ray crystallography and correctly predicted by DFT calculations, from which the frontier orbitals and partial atomic charge...

Quenching of Triplet States of Organic Compounds by Coordination Complexes

Recent evidence which establishes that electronic energy transfer is the most common mechanism for quenching of organic triplet states by coordination compounds is discussed. It is pointed out that only when energy transfer produces ligand field excited states is there likely to be markedly different behaviour observed from that expected for a typical organic triplet energy acceptor. Transfer t...