Spin-orbit treatment of UV-vis absorption spectra and photophysics of rhenium(I) carbonyl-bipyridine complexes: MS-CASPT2 and TD-DFT analysis

The lowest-lying spectral transitions in [ReX(CO)(3)(bpy)] (X = Cl, Br, I; bpy = 2,2'-bipyridine) complexes were calculated by means of spin-orbit time-dependent density functional theory (SO-TD-DFT) and spin-orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2)...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Jg. 116; H. 46; S. 11319
Hauptverfasser:	Heydová, Radka, Gindensperger, Etienne, Romano, Roberta, Sýkora, Jan, Vlček, Jr, Antonín, Záliš, Stanislav, Daniel, Chantal
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States 26.11.2012
Schlagworte:	2,2'-Dipyridyl - analogs & derivatives 2,2'-Dipyridyl - chemistry Carbon Monoxide - chemistry Molecular Structure Organometallic Compounds - chemistry Photochemical Processes Quantum Theory Rhenium - chemistry Spectrophotometry, Ultraviolet Time Factors
ISSN:	1520-5215, 1520-5215
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