Investigation of Electronic Structure of {Nb2S4}4+ Clusters by XES, XPS and DFT Calculations | Sciact - CRIS-system of Boreskov Institute of Catalysis

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

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

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.

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 WOS Scopus РИНЦ AN OpenAlex

Submitted:	Jun 6, 2018
Accepted:	Jul 10, 2018
Published online:	Jul 19, 2018
Published print:	Oct 1, 2018

Web of science:	WOS:000444358300034
Scopus:	2-s2.0-85050857018
Elibrary:	35771799
Chemical Abstracts:	2018:1378396
OpenAlex:	W2883677957

DB	Citing
Web of science	7
Scopus	7
Elibrary	7
OpenAlex	7