Electronic structure and spectral properties of terbium(III) nitrate complex with hexamethylphosphoramide.

Author(s) Kharchenko, V.I.; Kurbatov, I.A.; Cherednichenko, A.I.; Mirochnik, A.G.; Zhikhareva, P.A.
Journal Spectrochim Acta A Mol Biomol Spectrosc
Date Published 2017 Mar 05

Spectral properties of terbium(III) nitrate complex with hexamethylphosphoramide have been studied by quantum-chemical methods within the density functional theory and methods of luminescent and X-ray photoelectron spectroscopy. Analysis of the luminescence excitation spectrum of the complex has indicated the absence of intramolecular transfer of electronic excitation energy from the ligand levels to the resonance levels of the rare earth central ion, so luminescence of the complex is associated with the electronic f-f-transitions of Tb(3+) ion (transitions (5)D4→(7)FJ, J=3-6). According to quantum-chemical modeling of the excited singlet and triplet levels of the complex, the excitation energy transfer from the ligands onto the central ion does not occur because of the significant difference of energies of their excited states.

DOI 10.1016/j.saa.2016.12.004
ISSN 1873-3557
Citation Spectrochim Acta A Mol Biomol Spectrosc. 2017;174:297300.

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