First titanium square fragment {Ti4(μ4-Se)(μ2-Se2)4} in its selenoiodide: Synthesis and structure of Ti4Se9I6

Pavel A. Poltarak; Vladislav Yu Komarov; Svetlana G. Kozlova; Aleksandr S. Sukhikh; Sofya B. Artemkina; Vladimir E. Fedorov

doi:10.1016/j.ica.2019.01.037

First titanium square fragment {Ti₄(μ₄-Se)(μ₂-Se₂)₄} in its selenoiodide: Synthesis and structure of Ti₄Se₉I₆

Pavel A. Poltarak, Vladislav Yu Komarov, Svetlana G. Kozlova, Aleksandr S. Sukhikh, Sofya B. Artemkina, Vladimir E. Fedorov

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

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Аннотация

The first titanium selenoiodide Ti₄Se₉I₆ was synthesized as black crystals by heating of Ti, Se, and I₂ at 250 °C in 5:9:5 M ratio. The crystal structure of the compound was solved by X-ray single-crystal diffractometry (sp. gr. P-1, a = 7.9652(10), b = 10.3390(15), c = 15.692(2) Å; α = 79.116(7)° β = 75.861(7)° γ = 71.437(7)°; Z = 2) with final R₁ = 0.0397. The structure includes square {Ti₄(μ₄-Se)(μ₂-Se₂)₄} fragment coordinated by four terminal and four bridging μ₂-I atoms. Ti⁴⁺ has d⁰ configuration, and stability of the structure fragments is provided by metal to ligand bonding which was confirmed by DFT calculations.

Язык оригинала	английский
Страницы (с-по)	285-291
Число страниц	7
Журнал	Inorganica Chimica Acta
Том	488
DOI	https://doi.org/10.1016/j.ica.2019.01.037
Состояние	Опубликовано - 24 мар. 2019

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10.1016/j.ica.2019.01.037

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@article{432e44de3db8472892a030f96f26091c,

title = "First titanium square fragment {Ti4(μ4-Se)(μ2-Se2)4} in its selenoiodide: Synthesis and structure of Ti4Se9I6",

abstract = "The first titanium selenoiodide Ti4Se9I6 was synthesized as black crystals by heating of Ti, Se, and I2 at 250 °C in 5:9:5 M ratio. The crystal structure of the compound was solved by X-ray single-crystal diffractometry (sp. gr. P-1, a = 7.9652(10), b = 10.3390(15), c = 15.692(2) {\AA}; α = 79.116(7)° β = 75.861(7)° γ = 71.437(7)°; Z = 2) with final R1 = 0.0397. The structure includes square {Ti4(μ4-Se)(μ2-Se2)4} fragment coordinated by four terminal and four bridging μ2-I atoms. Ti4+ has d0 configuration, and stability of the structure fragments is provided by metal to ligand bonding which was confirmed by DFT calculations.",

keywords = "Chain structure, DFT calculations, Iodide, Metal chalcohalides, Selenide, Square complex, Synthesis, Titanium, X-ray crystal structure, ACCURATE, NIOBIUM, RICH LANTHANIDE CLUSTERS, DENSITY, ORDER REGULAR APPROXIMATION, INTEGRATION, NB2SE2I6, HALIDE STARTING MATERIALS, CHAIN COMPOUND, THIOBROMIDE",

author = "Poltarak, {Pavel A.} and Komarov, {Vladislav Yu} and Kozlova, {Svetlana G.} and Sukhikh, {Aleksandr S.} and Artemkina, {Sofya B.} and Fedorov, {Vladimir E.}",

year = "2019",

month = mar,

day = "24",

doi = "10.1016/j.ica.2019.01.037",

language = "English",

volume = "488",

pages = "285--291",

journal = "Inorganica Chimica Acta",

issn = "0020-1693",

publisher = "Elsevier",

}

First titanium square fragment {Ti₄(μ₄-Se)(μ₂-Se₂)₄} in its selenoiodide : Synthesis and structure of Ti₄Se₉I₆. / Poltarak, Pavel A.; Komarov, Vladislav Yu ; Kozlova, Svetlana G. и др.

В: Inorganica Chimica Acta, Том 488, 24.03.2019, стр. 285-291.

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

TY - JOUR

T1 - First titanium square fragment {Ti4(μ4-Se)(μ2-Se2)4} in its selenoiodide

T2 - Synthesis and structure of Ti4Se9I6

AU - Poltarak, Pavel A.

AU - Komarov, Vladislav Yu

AU - Kozlova, Svetlana G.

AU - Sukhikh, Aleksandr S.

AU - Artemkina, Sofya B.

AU - Fedorov, Vladimir E.

PY - 2019/3/24

Y1 - 2019/3/24

N2 - The first titanium selenoiodide Ti4Se9I6 was synthesized as black crystals by heating of Ti, Se, and I2 at 250 °C in 5:9:5 M ratio. The crystal structure of the compound was solved by X-ray single-crystal diffractometry (sp. gr. P-1, a = 7.9652(10), b = 10.3390(15), c = 15.692(2) Å; α = 79.116(7)° β = 75.861(7)° γ = 71.437(7)°; Z = 2) with final R1 = 0.0397. The structure includes square {Ti4(μ4-Se)(μ2-Se2)4} fragment coordinated by four terminal and four bridging μ2-I atoms. Ti4+ has d0 configuration, and stability of the structure fragments is provided by metal to ligand bonding which was confirmed by DFT calculations.

AB - The first titanium selenoiodide Ti4Se9I6 was synthesized as black crystals by heating of Ti, Se, and I2 at 250 °C in 5:9:5 M ratio. The crystal structure of the compound was solved by X-ray single-crystal diffractometry (sp. gr. P-1, a = 7.9652(10), b = 10.3390(15), c = 15.692(2) Å; α = 79.116(7)° β = 75.861(7)° γ = 71.437(7)°; Z = 2) with final R1 = 0.0397. The structure includes square {Ti4(μ4-Se)(μ2-Se2)4} fragment coordinated by four terminal and four bridging μ2-I atoms. Ti4+ has d0 configuration, and stability of the structure fragments is provided by metal to ligand bonding which was confirmed by DFT calculations.

KW - Chain structure

KW - DFT calculations

KW - Iodide

KW - Metal chalcohalides

KW - Selenide

KW - Square complex

KW - Synthesis

KW - Titanium

KW - X-ray crystal structure

KW - ACCURATE

KW - NIOBIUM

KW - RICH LANTHANIDE CLUSTERS

KW - DENSITY

KW - ORDER REGULAR APPROXIMATION

KW - INTEGRATION

KW - NB2SE2I6

KW - HALIDE STARTING MATERIALS

KW - CHAIN COMPOUND

KW - THIOBROMIDE

UR - http://www.scopus.com/inward/record.url?scp=85060895703&partnerID=8YFLogxK

U2 - 10.1016/j.ica.2019.01.037

DO - 10.1016/j.ica.2019.01.037

M3 - Article

AN - SCOPUS:85060895703

VL - 488

SP - 285

EP - 291

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

SN - 0020-1693

ER -