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Origin of electronic absorption spectra of MLCT-excited and one-electron reduced 2,2′-bipyridine and 1,10-phenanthroline complexes
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SYSNO ASEP 0361412 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Origin of electronic absorption spectra of MLCT-excited and one-electron reduced 2,2′-bipyridine and 1,10-phenanthroline complexes Author(s) Záliš, Stanislav (UFCH-W) RID, ORCID
Consani, C. (CH)
Nahhas, A. E. (CH)
Cannizzo, A. (CH)
Chergui, M. (CH)
Hartl, F. (GB)
Vlček, Antonín (UFCH-W) RID, ORCIDSource Title Inorganica chimica acta. - : Elsevier - ISSN 0020-1693
Roč. 374, č. 1 (2011), s. 578-585Number of pages 8 s. Language eng - English Country NL - Netherlands Keywords TDDFT ; diimines ; spectroelectrochemistry Subject RIV CG - Electrochemistry R&D Projects LD11082 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) LD11086 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000292962900072 DOI 10.1016/j.ica.2011.02.084 Annotation UV–Vis absorption spectra of one-electron reduction products and 3MLCT excited states of [ReICl(CO)3(N,N)] (N,N = 2,2′-bipyridine, bpy; 1,10-phenanthroline, phen) have been measured by low-temperature spectroelectrochemistry and UV–Vis transient absorption spectroscopy, respectively, and assigned by open-shell TD-DFT calculations. The characters of the electronic transitions are visualized and analyzed using electron density redistribution maps. It follows that reduced and excited states can be approximately formulated as [ReICl(CO)3(N,Nradical dot−)]− and *[ReIICl(CO)3(N,Nradical dot−)], respectively. UV–Vis spectra of the reduced complexes are dominated by IL transitions, plus weaker MLCT contributions. Excited-state spectra show an intense band in the UV region of not, vert, similar50% IL origin mixed with LMCT (bpy, 373 nm) or MLCT (phen, 307 nm) excitations. Because of the significant IL contribution, this spectral feature is akin to the principal IL band of the anions. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2012
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