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Reduction of carbon and nitrogen centered trigonal prismatic tungsten clusters : Bonding patterns as viewed by ELF and AIM methods. / Ryzhikov, Maxim R.; Kozlova, Svetlana G.

In: Polyhedron, Vol. 173, 114131, 15.11.2019.

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

Harvard

Ryzhikov, MR & Kozlova, SG 2019, 'Reduction of carbon and nitrogen centered trigonal prismatic tungsten clusters: Bonding patterns as viewed by ELF and AIM methods', Polyhedron, vol. 173, 114131. https://doi.org/10.1016/j.poly.2019.114131

APA

Ryzhikov, M. R., & Kozlova, S. G. (2019). Reduction of carbon and nitrogen centered trigonal prismatic tungsten clusters: Bonding patterns as viewed by ELF and AIM methods. Polyhedron, 173, [114131]. https://doi.org/10.1016/j.poly.2019.114131

Vancouver

Ryzhikov MR, Kozlova SG. Reduction of carbon and nitrogen centered trigonal prismatic tungsten clusters: Bonding patterns as viewed by ELF and AIM methods. Polyhedron. 2019 Nov 15;173:114131. doi: 10.1016/j.poly.2019.114131

Author

Ryzhikov, Maxim R. ; Kozlova, Svetlana G. / Reduction of carbon and nitrogen centered trigonal prismatic tungsten clusters : Bonding patterns as viewed by ELF and AIM methods. In: Polyhedron. 2019 ; Vol. 173.

BibTeX

@article{d718881fa5c64ea3913069e9e0f892ab,
title = "Reduction of carbon and nitrogen centered trigonal prismatic tungsten clusters: Bonding patterns as viewed by ELF and AIM methods",
abstract = "W–W and W–X bonds in a series of trigonal prismatic [X@W6Cl18]n (n = 0, −2, −4 for X = C; n = 1, −1, −3 for X = N) clusters were studied using the methods of Electron Localization Function (ELF) and the Atoms In Molecules (AIM) along with the molecular orbital (MO) approach. The [X@W6Cl18]n clusters contain two {W3} fragments which form a trigonal prism. Each {W3} fragment is characterized by a three-center bond and three two-center bonds. The carbon or the nitrogen atom encapsulated in the center of the trigonal prism influence intertriangular W–W bonds. The bonding pattern of {W3} fragments are preserved even in four-electron reduced clusters. The inter-triangular bonding is mainly due to the interactions of two tungsten atoms with the central C or N atom and is associated with the formation of a heteroatomic three-center bond.",
keywords = "Bonding pattern, DFT, Reduction, Topological methods, Trigonal prismatic clusters, ENERGY, APPROXIMATION, COMPOUND, ELECTRON LOCALIZATION, DENSITY, ELEMENTS, LUMINESCENT, TOPOLOGICAL ANALYSIS, SWITCH, LIGAND",
author = "Ryzhikov, {Maxim R.} and Kozlova, {Svetlana G.}",
note = "Publisher Copyright: {\textcopyright} 2019 Elsevier Ltd",
year = "2019",
month = nov,
day = "15",
doi = "10.1016/j.poly.2019.114131",
language = "English",
volume = "173",
journal = "Polyhedron",
issn = "0277-5387",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Reduction of carbon and nitrogen centered trigonal prismatic tungsten clusters

T2 - Bonding patterns as viewed by ELF and AIM methods

AU - Ryzhikov, Maxim R.

AU - Kozlova, Svetlana G.

N1 - Publisher Copyright: © 2019 Elsevier Ltd

PY - 2019/11/15

Y1 - 2019/11/15

N2 - W–W and W–X bonds in a series of trigonal prismatic [X@W6Cl18]n (n = 0, −2, −4 for X = C; n = 1, −1, −3 for X = N) clusters were studied using the methods of Electron Localization Function (ELF) and the Atoms In Molecules (AIM) along with the molecular orbital (MO) approach. The [X@W6Cl18]n clusters contain two {W3} fragments which form a trigonal prism. Each {W3} fragment is characterized by a three-center bond and three two-center bonds. The carbon or the nitrogen atom encapsulated in the center of the trigonal prism influence intertriangular W–W bonds. The bonding pattern of {W3} fragments are preserved even in four-electron reduced clusters. The inter-triangular bonding is mainly due to the interactions of two tungsten atoms with the central C or N atom and is associated with the formation of a heteroatomic three-center bond.

AB - W–W and W–X bonds in a series of trigonal prismatic [X@W6Cl18]n (n = 0, −2, −4 for X = C; n = 1, −1, −3 for X = N) clusters were studied using the methods of Electron Localization Function (ELF) and the Atoms In Molecules (AIM) along with the molecular orbital (MO) approach. The [X@W6Cl18]n clusters contain two {W3} fragments which form a trigonal prism. Each {W3} fragment is characterized by a three-center bond and three two-center bonds. The carbon or the nitrogen atom encapsulated in the center of the trigonal prism influence intertriangular W–W bonds. The bonding pattern of {W3} fragments are preserved even in four-electron reduced clusters. The inter-triangular bonding is mainly due to the interactions of two tungsten atoms with the central C or N atom and is associated with the formation of a heteroatomic three-center bond.

KW - Bonding pattern

KW - DFT

KW - Reduction

KW - Topological methods

KW - Trigonal prismatic clusters

KW - ENERGY

KW - APPROXIMATION

KW - COMPOUND

KW - ELECTRON LOCALIZATION

KW - DENSITY

KW - ELEMENTS

KW - LUMINESCENT

KW - TOPOLOGICAL ANALYSIS

KW - SWITCH

KW - LIGAND

UR - http://www.scopus.com/inward/record.url?scp=85072213528&partnerID=8YFLogxK

U2 - 10.1016/j.poly.2019.114131

DO - 10.1016/j.poly.2019.114131

M3 - Article

AN - SCOPUS:85072213528

VL - 173

JO - Polyhedron

JF - Polyhedron

SN - 0277-5387

M1 - 114131

ER -

ID: 21540826