Investigation of electronic structure of {Nb2S4}4+ clusters by XES, XPS and DFT calculations

Lev N. Mazalov, Anastasiya D. Fedorenko, Artem L. Gushchin, Maxim N. Sokolov, Pavel A. Petrov, Svetlana A. Dalmatova, Artem V. Gusel'nikov, Alexander V. Kalinkin

Результат исследования: Научные публикации в периодических изданияхстатья

3 Цитирования (Scopus)

Аннотация

For the following compounds [Nb2S4(acac)4] (acac = acetylacetonate), К4[Nb2S4(ox)4] (ox = oxalate) and Nb2S4Br4 containing dinuclear cluster core {(Nb4+)2(μ-S2 2−)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.

Язык оригиналаанглийский
Страницы (с-по)268-277
Число страниц10
ЖурналPolyhedron
Том153
DOI
СостояниеОпубликовано - 1 окт 2018

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