Thermal Decomposition of B(C6F5)3·Py Complex

Shcherbina, N. A.; Kazakov, I. V.; Gugin, Nikita; Lisovenko, Anna S.; Pomogaeva, Anna V.; Kondrat'ev, Yu. V.; Suslonov, Vitalii V.; Timoshkin, Alexey Y.

doi:10.1134/s1070363219060100

Cited by 8 publications

(5 citation statements)

References 26 publications

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“…All structures correspond to minima on the respective potential energy surfaces. M06–2X functional provides results which are in qualitative agreement with the experimental data on B(C 6 F 5 ) 3 · Py complex . Basis set superposition error (BSSE) was estimated using counterpoise method .…”

Section: Methodssupporting

confidence: 67%

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

Shcherbina

Pomogaeva

Lisovenko

et al. 2020

Zeitschrift anorg allge chemie

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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.

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Section: Methodssupporting

confidence: 67%

“…In addition, ammonolysis prevents experimental studies of ammonia complexes at high temperatures , . It was shown, that complex of B(C 6 F 5 ) 3 with strong donor pyridine is thermally stable with respect to dissociation up to 220 °C, when the irreversible thermal destruction with C 6 F 5 H evolution takes place …”

Section: Introductionmentioning

confidence: 99%

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

Shcherbina

Pomogaeva

Lisovenko

et al. 2020

Zeitschrift anorg allge chemie

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“…It is interesting to note, that in the mass spectrum above 1 at 110 °C a ion C 6 F 5 H + was detected, while this ion is absent in the mass spectrum of B(C 6 F 5 ) 3 , but it is one of the decomposition products of the complex B(C 6 F 5 ) 3 · Py. [ 49 ] Thus, heating of 1 results in a dissociation of the complex and partial thermal decomposition with C 6 F 5 H evolution.…”

Section: Resultsmentioning

confidence: 99%

“…As was recently demonstrated, for B(C 6 F 5 ) 3 · Py complex M06‐2X functional provides better qualitative agreement with experimental observations. [ 49 ] Therefore, if not noted otherwise, data obtained at M06‐2X/def2‐TZVP level of theory are presented and discussed in the manuscript. Full data are given in the Supporting information.…”

Section: Methodsmentioning

confidence: 99%

Structural and Energetic Features of Group 13 Element Trispentafluorophenyl Complexes with Diethyl Ether

et al. 2020

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The complexes of group 13 element trispentafluorophenyl derivatives E(C6F5)3 (E = B, Al, Ga, In) with diethyl ether of 1:1 composition have been synthesized and structurally characterized. All compounds are isostructural. Thermal stability studies reveal that at elevated temperatures all complexes decompose with pentafluorobenzene evolution. The geometries and thermodynamic characteristics for the dissociation reactions of the compounds have been computed using three DFT methods. The 1H NMR α‐proton chemical shifts for the coordinated ether in deuteriobenzene and in CD2Cl2 solutions correlate with gas phase dissociation enthalpies of the complexes. Potentially high Lewis acidity of B(C6F5)3 is hindered by the large pyramidalization energy of the acceptor moiety.

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“…53 This level of theory is in a good qualitative agreement with the stability of group 13 element complexes. 54 The optimized structures have been verified by vibrational analysis to be the minima on the respective potential energy surfaces. The Gaussian 16 program package was used throughout.…”

Section: Computational Detailsmentioning

confidence: 95%

Coordination polymers and molecular complexes of group 13 metal halides with bis-pyridylethane: comparison with rigid N-containing ligands

et al. 2022

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Thermal Decomposition of B(C6F5)3·Py Complex

Cited by 8 publications

References 26 publications

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

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

Structural and Energetic Features of Group 13 Element Trispentafluorophenyl Complexes with Diethyl Ether

Coordination polymers and molecular complexes of group 13 metal halides with bis-pyridylethane: comparison with rigid N-containing ligands

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Thermal Decomposition of B(C6F5)3·Py Complex

Cited by 8 publications

References 26 publications

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

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

Structural and Energetic Features of Group 13 Element Trispentafluorophenyl Complexes with Diethyl Ether

Coordination polymers and molecular complexes of group 13 metal halides with bis-pyridylethane: comparison with rigid N-containing ligands

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Product

Resources

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

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