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Comment on “Theoretical studies on the ground states in [M(terpyridine)2] and [M(4-(4-(t-butyl)phenyl)terpyridine)2] (M = Fe, Ru, Os) and excited states in [Ru(terpyridine)2] using density functional theory” |
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| Authors: | Sipke H. Wadman Remco W.A. Havenith Robertus J.M. Klein Gebbink Gerard van Koten |
| Affiliation: | a Chemical Biology and Organic Chemistry, Faculty of Science, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands b Electronic Structure of Materials, Institute for Molecules and Materials, Radboud University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands1 c DelftChemTech, Faculty of Applied Sciences, Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands |
| Abstract: | The nature of the first excited state of [Fe(terpyridine)2]2+ has been reinvestigated. In contrast to previous findings, it is metal-to-ligand charge transfer in nature, thus fitting in the series of the Ru and Os complexes. |
| Keywords: | Terpyridine Iron Density functional theory |
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