Investigation of Electronic Structure of Tri- and Tetranuclear Molybdenum Clusters by X-Ray Photoelectron and Emission Spectroscopies and Quantum Chemical Methods | Sciact - CRIS-система Института катализа

Investigation of Electronic Structure of Tri- and Tetranuclear Molybdenum Clusters by X-Ray Photoelectron and Emission Spectroscopies and Quantum Chemical Methods Обзор

Журнал

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN: 1386-1425 , E-ISSN: 1873-3557

Вых. Данные

Год: 2018, Том: 190, Страницы: 347-352 Страниц : 6 DOI: 10.1016/j.saa.2017.09.043

Ключевые слова

Bipyridine, DFT method, Molybdenum, Quantum chemical calculations, Sulfide cluster, Thiourea, X-ray emission spectroscopy, X-ray photoelectron spectroscopy

Авторы

Kryuchkova Natalya A. ^1,2 , Syrokvashnin Mikhail M. ¹ , Gushchin Artem L. ^1,2 , Korotaev Evgeniy V. ¹ , Kalinkin Alexander V. ³ , Laricheva Yuliya A. ¹ , Sokolov Maxim N. ^1,2,4

Организации

1	Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Lavrentyev Av., 3, RU-630090 Novosibirsk, Russia
2	Novosibirsk State University, Pirogova St., 2, RU-630090 Novosibirsk, Russia
3	Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Lavrentyev Av., 5, RU -630090 Novosibirsk, Russia
4	Kazan Federal University, Kremlyovskaya St., 18, Kazan 420008, Russia

Информация о финансировании (2)

1	Российская академия наук	V.44.4.4.
2	Российский фонд фундаментальных исследований	15-03-02775

Charge state studies of compounds [Mo3S4(tu)8(H2O)]Cl4·4H2O (1), [Mo3S4Cl3(dbbpy)3]Cl·5H2O (2), [Mo3S4(CuCl)Cl3(dbbpy)3][CuCl2] (3), containing {Mo3S4}4+ and {Mo3CuS4}5+ cluster cores bearing terminal thiourea (tu) or 4,4′-di-tert-butyl-2,2′-bipyridine (dbbpy) ligands, have been performed by X-ray photoelectron and X-ray emission spectroscopies combined with quantum chemical calculations. The best agreement between theory and experiments has been obtained using the B3LYP method. According to the experimental and calculated data, the Mo atoms are in the oxidation state 4+ for all compounds. The energies and shapes of the Cu2p lines indicate formal oxidation states of Cu as 1+. The coordination of Сu(I) to the cluster {Mo3S4} in 3 does not lead to significant changes in the charge state of the molybdenum atoms and the {Mo3S4} unit can be considered as a tridentate metallothia crown ether.

Kryuchkova N.A. , Syrokvashnin M.M. , Gushchin A.L. , Korotaev E.V. , Kalinkin A.V. , Laricheva Y.A. , Sokolov M.N.
Investigation of Electronic Structure of Tri- and Tetranuclear Molybdenum Clusters by X-Ray Photoelectron and Emission Spectroscopies and Quantum Chemical Methods
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2018. V.190. P.347-352. DOI: 10.1016/j.saa.2017.09.043 WOS Scopus РИНЦ CAPlus PMID OpenAlex

Поступила в редакцию:	5 апр. 2017 г.
Принята к публикации:	15 сент. 2017 г.
Опубликована online:	19 сент. 2017 г.
Опубликована в печати:	1 февр. 2018 г.

Web of science:	WOS:000415912500047
Scopus:	2-s2.0-85029716845
РИНЦ:	31056190
Chemical Abstracts:	2017:1549909
PMID (PubMed):	28946079
OpenAlex:	W2754396586

БД	Цитирований
Web of science	8
Scopus	8
РИНЦ	8
OpenAlex	8