STUDYING THE ELECTRONIC STRUCTURE OF TRINUCLEAR MOLYBDENUM CLUSTER SULFIDES WITH {Mo3S4} AND {Mo3S7} CORES BY X-RAY SPECTROSCOPY

被引：1

作者：

Fedorenko, A. D. ^{[1
]}

Semushkina, G., I ^{[1
]}

Peregudova, N. N. ^{[1
]}

Lavrukhina, S. A. ^{[1
]}

Gushchin, A. L. ^{[1
]}

Fomenko, Ya S. ^{[1
]}

Sokolov, M. N. ^{[1
]}

Gusel'nikov, A., V ^{[1
]}

Kalinkin, A., V ^{[2
]}

Nikolenko, A. D. ^{[2
,3
]}

Ivlyushkin, D., V ^{[3
]}

Zavertkin, P. S. ^{[3
]}

Mazalov, L. N. ^{[1
]}

机构：

[1] Russian Acad Sci, Nikolaev Inst Inorgan Chem, Siberian Branch, Novosibirsk, Russia

[2] Russian Acad Sci, Boreskov Inst Catalysis, Siberian Branch, Novosibirsk, Russia

[3] Russian Acad Sci, Budker Inst Nucl Phys, Siberian Branch, Novosibirsk, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2021年 / 62卷 / 06期

关键词：

trinuclear molybdenum cluster sulfides; XES; XANES; XPS; density functional theory; electronic structure; BASIS-SETS; TETRANUCLEAR MOLYBDENUM; SYNCHROTRON-RADIATION; COMPLEXES; HYDROGENATION; VALENCE; XPS; MO;

D O I：

10.1134/S0022476621060056

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A comprehensive study of the electronic structure of trinuclear molybdenum complexes (NH4)(2)[Mo3S13] and [Mo3S7(dtc)(3)]Br with cluster core {Mo3S7} and [Mo3S4(tu)(8)H2O]Cl-4 complexes with cluster core {Mo3S4} is conducted by X-ray emission spectroscopy (XES), X-ray photoelectron spectroscopy (XPS), X-ray absorption near edge structure (XANES) spectroscopy, and quantum chemistry methods. Data were obtained on the partial atomic composition of the highest occupied molecular orbitals and unoccupied molecular orbitals and the nature of atomic interactions within cluster cores.

引用

页码：853 / 864

页数：12

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