Investigation of Electronic Structure of {Nb2S4}4+ Clusters by XES, XPS and DFT Calculations
Научная публикация
| Общее |
Язык:
Английский,
Жанр:
Статья (Full article),
Статус опубликования:
Опубликована,
Оригинальность:
Оригинальная
|
| Журнал |
Polyhedron
ISSN: 0277-5387
|
| Вых. Данные |
Год: 2018,
Том: 153,
Страницы: 268-277
Страниц
: 10
DOI:
10.1016/j.poly.2018.07.018
|
| Ключевые слова |
Dinuclear niobium complexes; Disulfide bridging ligands; Electronic structure of complexes; X-ray emission spectroscopy; X-ray photoelectron spectroscopy |
| Авторы |
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
|
| Организации |
| 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
|
|
Информация о финансировании (2)
|
1
|
Российский фонд фундаментальных исследований
|
18-03-01061
|
|
2
|
Федеральное агентство научных организаций России
|
|
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.