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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. et al.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 190, 05.02.2018, p. 347-352.

Research output: Contribution to journal › Review article › peer-review

Harvard

Kryuchkova, NA, Syrokvashin, MM, Gushchin, AL, Korotaev, EV, Kalinkin, AV, Laricheva, YA & Sokolov, MN 2018, '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, vol. 190, pp. 347-352. https://doi.org/10.1016/j.saa.2017.09.043

APA

Kryuchkova, N. A., Syrokvashin, M. M., Gushchin, A. L., Korotaev, E. V., Kalinkin, A. V., Laricheva, Y. A., & Sokolov, M. N. (2018). 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, 190, 347-352. https://doi.org/10.1016/j.saa.2017.09.043

Vancouver

Kryuchkova NA, Syrokvashin MM, Gushchin AL, Korotaev EV, Kalinkin AV, Laricheva YA et al. 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 Feb 5;190:347-352. doi: 10.1016/j.saa.2017.09.043

Author

Kryuchkova, Natalya A. ; Syrokvashin, Mikhail M. ; Gushchin, Artem L. et al. / Investigation of electronic structure of tri- and tetranuclear molybdenum clusters by X-ray photoelectron and emission spectroscopies and quantum chemical methods. In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2018 ; Vol. 190. pp. 347-352.

BibTeX

@article{b664f56d2e644956bbe1017d77493c51,
title = "Investigation of electronic structure of tri- and tetranuclear molybdenum clusters by X-ray photoelectron and emission spectroscopies and quantum chemical methods",
abstract = "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.",
keywords = "Bipyridine, DFT method, Molybdenum, Quantum chemical calculations, Sulfide cluster, Thiourea, X-ray emission spectroscopy, X-ray photoelectron spectroscopy, CUBANE-TYPE CLUSTERS, HYDROGENATION, APPROXIMATION, THIOUREA, COMPLEXES, MODEL, MO3NIS4, SULFIDE CLUSTER",
author = "Kryuchkova, {Natalya A.} and Syrokvashin, {Mikhail M.} and Gushchin, {Artem L.} and Korotaev, {Evgeniy V.} and Kalinkin, {Alexander V.} and Laricheva, {Yuliya A.} and Sokolov, {Maxim N.}",
note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",
year = "2018",
month = feb,
day = "5",
doi = "10.1016/j.saa.2017.09.043",
language = "English",
volume = "190",
pages = "347--352",
journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",
issn = "1386-1425",
publisher = "Elsevier",

}

RIS

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