| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1326183 | Journal of Organometallic Chemistry | 2012 | 4 Pages |
A combination of computational techniques was used to study the phosphorescent emission of complexes with general formula [Cu3(μ-dppm)3(μ3-η1-C≡CAr)2]BF4, with Ar = aryl. The calculated S0–T1 transition energies are in good agreement with the experimental emission maxima. Natural Transition Orbital analysis of the lowest triplet states indicates that the emission largely originates from a π → π* excitation on one of the two acetylide ligands with only a marginal participation of the trinuclear copper(I) cluster, unlike previously proposed.
Graphical abstractThe emission of complexes with general formula [Cu3(μ-dppm)3(μ3-η1-C≡CAr)2]+ (with Ar = aryl) originates from a π → π* transition on one of the two arylacetilide ligands, with only a marginal involvement of the copper atoms.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The phosphorescent emission of eight complexes has been studied by computational techniques. ► Both DFT and TD-DFT calculations satisfactorily predict the emission maxima. ► The phosphorescent emission originates from a π → π* transition on one of the two arylacetilide ligands.
