X-ray emission study of the electronic structure of binuclear niobium complexes with (S2)2–disulfide bridging ligands

The electronic structure of binuclear niobium complexes [Nb 2 S 4 (acac) 4 ] and K 4 [Nb 2 S 4 (ox)4] is studied by X-ray emission fluorescent spectroscopy and quantum chemistry techniques. Data on the partial atomic composition of highest occupied molecular orbitals of the complexes are obtained. T...

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Bibliographic Details
Published in:Journal of structural chemistry 2017-12, Vol.58 (8), p.1625-1632
Main Authors: Mazalov, L. N., Fedorenko, A. D., Parygina, G. K., Gushchin, A. L., Sokolov, M. N., Dalmatova, S. A.
Format: Article
Language:English
Subjects:
Atomic
Atomic structure
Atomic/Molecular Structure and Spectra
Chemical bonds
Chemistry
Chemistry and Materials Science
Cluster analysis
Electronic structure
Emission analysis
Emission spectra
Fluorescence
Inorganic Chemistry
Molecular
Molecular orbitals
Niobium
Optical and Plasma Physics
Physical Chemistry
Quantum chemistry
Solid State Physics
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Summary:The electronic structure of binuclear niobium complexes [Nb 2 S 4 (acac) 4 ] and K 4 [Nb 2 S 4 (ox)4] is studied by X-ray emission fluorescent spectroscopy and quantum chemistry techniques. Data on the partial atomic composition of highest occupied molecular orbitals of the complexes are obtained. The energy positions of bonding and antibonding frontier molecular orbitals observed in the X-ray emission spectra of binuclear [Nb 2 ((S 2 ) 2– ) 2 ] 4+ clusters are determined by the analysis of overlap populations.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476617080200