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Investigation of electronic structure of {Nb2S4}4+ clusters by XES, XPS and DFT calculations. / Mazalov, Lev N.; Fedorenko, Anastasiya D.; Gushchin, Artem L. et al.

In: Polyhedron, Vol. 153, 01.10.2018, p. 268-277.

Research output: Contribution to journal › Article › peer-review

Harvard

Mazalov, LN, Fedorenko, AD, Gushchin, AL, Sokolov, MN, Petrov, PA, Dalmatova, SA, Gusel'nikov, AV & Kalinkin, AV 2018, 'Investigation of electronic structure of {Nb2S4}4+ clusters by XES, XPS and DFT calculations', Polyhedron, vol. 153, pp. 268-277. https://doi.org/10.1016/j.poly.2018.07.018

APA

Mazalov, L. N., Fedorenko, A. D., Gushchin, A. L., Sokolov, M. N., Petrov, P. A., Dalmatova, S. A., Gusel'nikov, A. V., & Kalinkin, A. V. (2018). Investigation of electronic structure of {Nb2S4}4+ clusters by XES, XPS and DFT calculations. Polyhedron, 153, 268-277. https://doi.org/10.1016/j.poly.2018.07.018

Vancouver

Mazalov LN, Fedorenko AD, Gushchin AL, Sokolov MN, Petrov PA, Dalmatova SA et al. Investigation of electronic structure of {Nb2S4}4+ clusters by XES, XPS and DFT calculations. Polyhedron. 2018 Oct 1;153:268-277. doi: 10.1016/j.poly.2018.07.018

Author

Mazalov, Lev N. ; Fedorenko, Anastasiya D. ; Gushchin, Artem L. et al. / Investigation of electronic structure of {Nb2S4}4+ clusters by XES, XPS and DFT calculations. In: Polyhedron. 2018 ; Vol. 153. pp. 268-277.

BibTeX

@article{14f72f07cff14e34bd50724a2262e954,
title = "Investigation of electronic structure of {Nb2S4}4+ clusters by XES, XPS and DFT calculations",
abstract = "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.",
keywords = "Dinuclear niobium complexes, Disulfide bridging ligands, Electronic structure of complexes, X-ray emission spectroscopy, X-ray photoelectron spectroscopy, CORE, NIOBIUM, METAL CHALCOGENIDES, COMPLEXES, MODEL, CHALCOGENIDE CLUSTERS, REGULAR 2-COMPONENT HAMILTONIANS, LIGANDS, X-RAY-EMISSION, BASIS-SETS",
author = "Mazalov, {Lev N.} and Fedorenko, {Anastasiya D.} and Gushchin, {Artem L.} and Sokolov, {Maxim N.} and Petrov, {Pavel A.} and Dalmatova, {Svetlana A.} and Gusel'nikov, {Artem V.} and Kalinkin, {Alexander V.}",
year = "2018",
month = oct,
day = "1",
doi = "10.1016/j.poly.2018.07.018",
language = "English",
volume = "153",
pages = "268--277",
journal = "Polyhedron",
issn = "0277-5387",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Investigation of electronic structure of {Nb2S4}4+ clusters by XES, XPS and DFT calculations

AU - Mazalov, Lev N.

AU - Fedorenko, Anastasiya D.

AU - Gushchin, Artem L.

AU - Sokolov, Maxim N.

AU - Petrov, Pavel A.

AU - Dalmatova, Svetlana A.

AU - Gusel'nikov, Artem V.

AU - Kalinkin, Alexander V.

PY - 2018/10/1

Y1 - 2018/10/1

N2 - 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.

AB - 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.

KW - Dinuclear niobium complexes

KW - Disulfide bridging ligands

KW - Electronic structure of complexes

KW - X-ray emission spectroscopy

KW - X-ray photoelectron spectroscopy

KW - CORE

KW - NIOBIUM

KW - METAL CHALCOGENIDES

KW - COMPLEXES

KW - MODEL

KW - CHALCOGENIDE CLUSTERS

KW - REGULAR 2-COMPONENT HAMILTONIANS

KW - LIGANDS

KW - X-RAY-EMISSION

KW - BASIS-SETS

UR - http://www.scopus.com/inward/record.url?scp=85050857018&partnerID=8YFLogxK

U2 - 10.1016/j.poly.2018.07.018

DO - 10.1016/j.poly.2018.07.018

M3 - Article

AN - SCOPUS:85050857018

VL - 153

SP - 268

EP - 277

JO - Polyhedron

JF - Polyhedron

SN - 0277-5387

ER -

ID: 16063791