Standard

Synthesis, structure and DFT calculations of the first bioctahedral chalcohalide rhenium cluster complex (Et4N)4(Me 2NH2)2[Re12CS17Br 6]. / Gayfulin, Yakov M.; Smolentsev, Anton I.; Kozlova, Svetlana G. et al.

In: Polyhedron, Vol. 68, 28.01.2014, p. 334-339.

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

Harvard

Gayfulin, YM, Smolentsev, AI, Kozlova, SG, Yanshole, VV & Mironov, YV 2014, 'Synthesis, structure and DFT calculations of the first bioctahedral chalcohalide rhenium cluster complex (Et4N)4(Me 2NH2)2[Re12CS17Br 6]', Polyhedron, vol. 68, pp. 334-339. https://doi.org/10.1016/j.poly.2013.11.014

APA

Gayfulin, Y. M., Smolentsev, A. I., Kozlova, S. G., Yanshole, V. V., & Mironov, Y. V. (2014). Synthesis, structure and DFT calculations of the first bioctahedral chalcohalide rhenium cluster complex (Et4N)4(Me 2NH2)2[Re12CS17Br 6]. Polyhedron, 68, 334-339. https://doi.org/10.1016/j.poly.2013.11.014

Vancouver

Gayfulin YM, Smolentsev AI, Kozlova SG, Yanshole VV, Mironov YV. Synthesis, structure and DFT calculations of the first bioctahedral chalcohalide rhenium cluster complex (Et4N)4(Me 2NH2)2[Re12CS17Br 6]. Polyhedron. 2014 Jan 28;68:334-339. doi: 10.1016/j.poly.2013.11.014

Author

Gayfulin, Yakov M. ; Smolentsev, Anton I. ; Kozlova, Svetlana G. et al. / Synthesis, structure and DFT calculations of the first bioctahedral chalcohalide rhenium cluster complex (Et4N)4(Me 2NH2)2[Re12CS17Br 6]. In: Polyhedron. 2014 ; Vol. 68. pp. 334-339.

BibTeX

@article{82c7a93679c1498b9b6103d722a54b85,
title = "Synthesis, structure and DFT calculations of the first bioctahedral chalcohalide rhenium cluster complex (Et4N)4(Me 2NH2)2[Re12CS17Br 6]",
abstract = "The first example of dodecanuclear chalcohalide rhenium cluster complex, (Et4N)4(Me2NH2)2[Re 12CS17Br6] (1), has been synthesized by reaction of polymeric cluster solid Re12CS17 with excess of Et4NBr in boiling DMF. The compound was characterized by a set of methods, including IR and UV-Vis spectroscopy, elemental analysis, EDS, mass-spectrometry, single-crystal X-ray diffraction analysis, and quantum-chemical calculations. The crystal structure presents an interesting case of 1D supramolecular architecture based on notably short Br⋯Br interactions of 3.432 {\AA} between the terminal bromide trans-ligands of adjacent [Re12CS17Br6]6- cluster anions. The DFT calculations performed for the [Re12CS 17Br6]6- anion showed good agreement between calculated and experimental data.",
keywords = "Bioctahedral rhenium clusters, Chalcohalides, Crystal structure, DFT calculations, Halogen bonding",
author = "Gayfulin, {Yakov M.} and Smolentsev, {Anton I.} and Kozlova, {Svetlana G.} and Yanshole, {Vadim V.} and Mironov, {Yuri V.}",
note = "This work was supported by the Russian Foundation for Basic Research (Project No. 13-03-90402).",
year = "2014",
month = jan,
day = "28",
doi = "10.1016/j.poly.2013.11.014",
language = "English",
volume = "68",
pages = "334--339",
journal = "Polyhedron",
issn = "0277-5387",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Synthesis, structure and DFT calculations of the first bioctahedral chalcohalide rhenium cluster complex (Et4N)4(Me 2NH2)2[Re12CS17Br 6]

AU - Gayfulin, Yakov M.

AU - Smolentsev, Anton I.

AU - Kozlova, Svetlana G.

AU - Yanshole, Vadim V.

AU - Mironov, Yuri V.

N1 - This work was supported by the Russian Foundation for Basic Research (Project No. 13-03-90402).

PY - 2014/1/28

Y1 - 2014/1/28

N2 - The first example of dodecanuclear chalcohalide rhenium cluster complex, (Et4N)4(Me2NH2)2[Re 12CS17Br6] (1), has been synthesized by reaction of polymeric cluster solid Re12CS17 with excess of Et4NBr in boiling DMF. The compound was characterized by a set of methods, including IR and UV-Vis spectroscopy, elemental analysis, EDS, mass-spectrometry, single-crystal X-ray diffraction analysis, and quantum-chemical calculations. The crystal structure presents an interesting case of 1D supramolecular architecture based on notably short Br⋯Br interactions of 3.432 Å between the terminal bromide trans-ligands of adjacent [Re12CS17Br6]6- cluster anions. The DFT calculations performed for the [Re12CS 17Br6]6- anion showed good agreement between calculated and experimental data.

AB - The first example of dodecanuclear chalcohalide rhenium cluster complex, (Et4N)4(Me2NH2)2[Re 12CS17Br6] (1), has been synthesized by reaction of polymeric cluster solid Re12CS17 with excess of Et4NBr in boiling DMF. The compound was characterized by a set of methods, including IR and UV-Vis spectroscopy, elemental analysis, EDS, mass-spectrometry, single-crystal X-ray diffraction analysis, and quantum-chemical calculations. The crystal structure presents an interesting case of 1D supramolecular architecture based on notably short Br⋯Br interactions of 3.432 Å between the terminal bromide trans-ligands of adjacent [Re12CS17Br6]6- cluster anions. The DFT calculations performed for the [Re12CS 17Br6]6- anion showed good agreement between calculated and experimental data.

KW - Bioctahedral rhenium clusters

KW - Chalcohalides

KW - Crystal structure

KW - DFT calculations

KW - Halogen bonding

UR - http://www.scopus.com/inward/record.url?scp=84889669678&partnerID=8YFLogxK

U2 - 10.1016/j.poly.2013.11.014

DO - 10.1016/j.poly.2013.11.014

M3 - Article

AN - SCOPUS:84889669678

VL - 68

SP - 334

EP - 339

JO - Polyhedron

JF - Polyhedron

SN - 0277-5387

ER -

ID: 34424535