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
|
|
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.