Structures and Stability of Complexes of E(C6F5)3 (E = B, Al, Ga, In) with Acetonitrile

Nadezhda A. Shcherbina; Anna V. Pomogaeva; Anna S. Lisovenko; Igor V. Kazakov; Nikita Yu Gugin; Olesya V. Khoroshilova; Yuri V. Kondrat'ev; Alexey Y. Timoshkin

doi:10.1002/zaac.202000030

Structures and Stability of Complexes of E(C₆F₅)₃ (E = B, Al, Ga, In) with Acetonitrile

Nadezhda A. Shcherbina, Anna V. Pomogaeva, Anna S. Lisovenko, Igor V. Kazakov, Nikita Yu Gugin, Olesya V. Khoroshilova, Yuri V. Kondrat'ev, Alexey Y. Timoshkin

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3 Citations (Scopus)

Abstract

Complexes formed by interaction of E(C₆F₅)₃ (E = B, Al, Ga, In) with excess of acetonitrile (AN) were structurally characterized. Quantum chemical computations indicate that for Al(C₆F₅)₃ and In(C₆F₅)₃ the formation of a complex of 1:2 composition is more advantageous than for B(C₆F₅)₃ and Ga(C₆F₅)₃, in line with experimental observations. Formation of the solvate [Al(C₆F₅)₃·2AN]·AN is in agreement with predicted thermodynamic instability of [Al(C₆F₅)₃·3AN]. Tensimetry study of B(C₆F₅)₃·CH₃CN reveals its stability in the solid state up to 197 °C. With the temperature increase, the complex undergoes irreversible thermal decomposition with pentafluorobenzene formation.

Original language	English
Journal	Zeitschrift fur Anorganische und Allgemeine Chemie
DOIs	https://doi.org/10.1002/zaac.202000030
Publication status	E-pub ahead of print - 22 Apr 2020

Scopus subject areas

Inorganic Chemistry

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@article{c14b2a85832f4050bc08d5c0f851b040,

title = "Structures and Stability of Complexes of E(C6F5)3 (E = B, Al, Ga, In) with Acetonitrile",

abstract = "Complexes formed by interaction of E(C6F5)3 (E = B, Al, Ga, In) with excess of acetonitrile (AN) were structurally characterized. Quantum chemical computations indicate that for Al(C6F5)3 and In(C6F5)3 the formation of a complex of 1:2 composition is more advantageous than for B(C6F5)3 and Ga(C6F5)3, in line with experimental observations. Formation of the solvate [Al(C6F5)3·2AN]·AN is in agreement with predicted thermodynamic instability of [Al(C6F5)3·3AN]. Tensimetry study of B(C6F5)3·CH3CN reveals its stability in the solid state up to 197 °C. With the temperature increase, the complex undergoes irreversible thermal decomposition with pentafluorobenzene formation.",

keywords = "Acetonitrile, DFT computations, Group 13 tris(pentafluorophenyl) Lewis acids, Structure, Thermal stability",

author = "Shcherbina, {Nadezhda A.} and Pomogaeva, {Anna V.} and Lisovenko, {Anna S.} and Kazakov, {Igor V.} and Gugin, {Nikita Yu} and Khoroshilova, {Olesya V.} and Kondrat'ev, {Yuri V.} and Timoshkin, {Alexey Y.}",

year = "2020",

month = apr,

day = "22",

doi = "10.1002/zaac.202000030",

language = "English",

journal = "Zeitschrift fur Anorganische und Allgemeine Chemie",

issn = "0044-2313",

publisher = "Wiley-Blackwell",

}

TY - JOUR

T1 - Structures and Stability of Complexes of E(C6F5)3 (E = B, Al, Ga, In) with Acetonitrile

AU - Shcherbina, Nadezhda A.

AU - Pomogaeva, Anna V.

AU - Lisovenko, Anna S.

AU - Kazakov, Igor V.

AU - Gugin, Nikita Yu

AU - Khoroshilova, Olesya V.

AU - Kondrat'ev, Yuri V.

AU - Timoshkin, Alexey Y.

PY - 2020/4/22

Y1 - 2020/4/22

N2 - Complexes formed by interaction of E(C6F5)3 (E = B, Al, Ga, In) with excess of acetonitrile (AN) were structurally characterized. Quantum chemical computations indicate that for Al(C6F5)3 and In(C6F5)3 the formation of a complex of 1:2 composition is more advantageous than for B(C6F5)3 and Ga(C6F5)3, in line with experimental observations. Formation of the solvate [Al(C6F5)3·2AN]·AN is in agreement with predicted thermodynamic instability of [Al(C6F5)3·3AN]. Tensimetry study of B(C6F5)3·CH3CN reveals its stability in the solid state up to 197 °C. With the temperature increase, the complex undergoes irreversible thermal decomposition with pentafluorobenzene formation.

AB - Complexes formed by interaction of E(C6F5)3 (E = B, Al, Ga, In) with excess of acetonitrile (AN) were structurally characterized. Quantum chemical computations indicate that for Al(C6F5)3 and In(C6F5)3 the formation of a complex of 1:2 composition is more advantageous than for B(C6F5)3 and Ga(C6F5)3, in line with experimental observations. Formation of the solvate [Al(C6F5)3·2AN]·AN is in agreement with predicted thermodynamic instability of [Al(C6F5)3·3AN]. Tensimetry study of B(C6F5)3·CH3CN reveals its stability in the solid state up to 197 °C. With the temperature increase, the complex undergoes irreversible thermal decomposition with pentafluorobenzene formation.

KW - Acetonitrile

KW - DFT computations

KW - Group 13 tris(pentafluorophenyl) Lewis acids

KW - Structure

KW - Thermal stability

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U2 - 10.1002/zaac.202000030

DO - 10.1002/zaac.202000030

M3 - Article

AN - SCOPUS:85084064345

JO - Zeitschrift fur Anorganische und Allgemeine Chemie

JF - Zeitschrift fur Anorganische und Allgemeine Chemie

SN - 0044-2313

ER -