Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 40, Pages 27808-27817Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp05284c
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Funding
- Wroclaw University [2178/W/WCH/09]
- Polish Ministry of Science and Higher Education [N N202 187636]
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Crystal structures and photophysical properties (IR and UV-vis-NIR) of two compounds, [C(NH2)(3)](5-)[Eu(DOTP)]center dot 12.5H(2)O and K-5 [ Eu(DOTP)]center dot 11H(2)O (DOTP = 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrakis (methylenephosphonic acid)), were determined. The DOTP ligand is bonded to Eu3+ via four O and four N atoms, filling thus eight coordination sites of Eu3+. The experimental structures of two [K4Eu(DOTP)](-) clusters were used as a starting point for theoretical ab initio calculations based on a multireference wavefunction approach. Positions of the energy levels of the 4f(6) configuration of the Eu3+ ion have been calculated and compared with those derived from the experimental spectra. This enabled us to tentatively assign energy levels of the Eu3+ ion. The relationship between calculated energies of excited states and Eu-N and Eu-O bond lengths was discussed with respect to the nephelauxetic effect.
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