Результаты исследований: Научные публикации в периодических изданиях › обзорная статья › Рецензирование
Investigation of electronic structure of tri- and tetranuclear molybdenum clusters by X-ray photoelectron and emission spectroscopies and quantum chemical methods. / Kryuchkova, Natalya A.; Syrokvashin, Mikhail M.; Gushchin, Artem L. и др.
в: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Том 190, 05.02.2018, стр. 347-352.Результаты исследований: Научные публикации в периодических изданиях › обзорная статья › Рецензирование
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TY - JOUR
T1 - Investigation of electronic structure of tri- and tetranuclear molybdenum clusters by X-ray photoelectron and emission spectroscopies and quantum chemical methods
AU - Kryuchkova, Natalya A.
AU - Syrokvashin, Mikhail M.
AU - Gushchin, Artem L.
AU - Korotaev, Evgeniy V.
AU - Kalinkin, Alexander V.
AU - Laricheva, Yuliya A.
AU - Sokolov, Maxim N.
N1 - Publisher Copyright: © 2017 Elsevier B.V.
PY - 2018/2/5
Y1 - 2018/2/5
N2 - 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.
AB - 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.
KW - Bipyridine
KW - DFT method
KW - Molybdenum
KW - Quantum chemical calculations
KW - Sulfide cluster
KW - Thiourea
KW - X-ray emission spectroscopy
KW - X-ray photoelectron spectroscopy
KW - CUBANE-TYPE CLUSTERS
KW - HYDROGENATION
KW - APPROXIMATION
KW - THIOUREA
KW - COMPLEXES
KW - MODEL
KW - MO3NIS4
KW - SULFIDE CLUSTER
UR - http://www.scopus.com/inward/record.url?scp=85029716845&partnerID=8YFLogxK
U2 - 10.1016/j.saa.2017.09.043
DO - 10.1016/j.saa.2017.09.043
M3 - Review article
C2 - 28946079
AN - SCOPUS:85029716845
VL - 190
SP - 347
EP - 352
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
SN - 1386-1425
ER -
ID: 12080039