Investigation of Electronic Structure of {Nb2S4}4+ Clusters by XES, XPS and DFT Calculations | Sciact - CRIS-система Института катализа

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

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.

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 CAPlus OpenAlex

Поступила в редакцию:	6 июн. 2018 г.
Принята к публикации:	10 июл. 2018 г.
Опубликована online:	19 июл. 2018 г.
Опубликована в печати:	1 окт. 2018 г.

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

БД	Цитирований
Web of science	7
Scopus	7
РИНЦ	7
OpenAlex	7