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Investigation of Electronic Structure of {Nb2S4}4+ Clusters by XES, XPS and DFT Calculations Full article

Общее Language: Английский, Genre: Full article,
Status: Published, Source type: Original
Journal Polyhedron
ISSN: 0277-5387
Output data Year: 2018, Volume: 153, Pages: 268-277 Pages count : 10 DOI: 10.1016/j.poly.2018.07.018
Tags Dinuclear niobium complexes; Disulfide bridging ligands; Electronic structure of complexes; X-ray emission spectroscopy; X-ray photoelectron spectroscopy
Authors Mazalov Lev N. 1,2 , Fedorenko Anastasiya D. 1 , Gushchin Artem L. 1,2 , Sokolov Maxim N. 1,2 , Petrov Pavel A. 1,2 , Dalmatova Svetlana A. 1,2 , Gusel'nikov Artem V. 1 , Kalinkin Alexander V. 3
Affiliations
1 Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 3 Lavrentiev Av., Novosibirsk 630090, Russia
2 Novosibirsk State University, 2 Pirogov Str., Novosibirsk 630090, Russia
3 Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, 5 Lavrentiev Av., Novosibirsk 630090, Russia

Funding (2)

1 Russian Foundation for Basic Research 18-03-01061
2 Federal Agency for Scientific Organizations

Abstract: For the following compounds [Nb2S4(acac)4] (acac = acetylacetonate), К4[Nb2S4(ox)4] (ox = oxalate) and Nb2S4Br4 containing dinuclear cluster core {(Nb4+)2(μ-S22−)2}4+ (simply {Nb2S4}4+) the electronic structure has been experimentally and theoretically investigated through X-ray emission (XES), X-ray photoelectron (XPS) spectroscopies and Density functional theory (DFT). The bonding and antibonding highest occupied molecular orbitals (HOMOs) observed in the X-ray emission spectra have been characterized by the analysis of overlap populations and the partial atomic composition considering the nature of the electron density distribution. Furthermore, the effective atomic charges have been determined.
Cite: Mazalov L.N. , Fedorenko A.D. , Gushchin A.L. , Sokolov M.N. , Petrov P.A. , Dalmatova S.A. , Gusel'nikov A.V. , Kalinkin A.V.
Investigation of Electronic Structure of {Nb2S4}4+ Clusters by XES, XPS and DFT Calculations
Polyhedron. 2018. V.153. P.268-277. DOI: 10.1016/j.poly.2018.07.018 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
Dates:
Submitted: Jun 6, 2018
Accepted: Jul 10, 2018
Published online: Jul 19, 2018
Published print: Oct 1, 2018
Identifiers:
publication_identifier.wos_identifier_type WOS:000444358300034
publication_identifier.scopus_identifier_type 2-s2.0-85050857018
publication_identifier.rinz_identifier_type 35771799
publication_identifier.accession_number_identifier_type 2018:1378396
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