Interaction of B12F122- with All-cis 1,2,3,4,5,6 hexafluorocyclohexane in the gas phase

Michael J. Lecours; Rick A. Marta; Vincent Steinmetz; Neil Keddie; Eric Fillion; David O'Hagan; Terrance B. McMahon; W. Scott Hopkins

doi:10.1021/acs.jpclett.6b02629

Interaction of B₁₂F₁₂^2- with All-cis 1,2,3,4,5,6 hexafluorocyclohexane in the gas phase

Michael J. Lecours, Rick A. Marta, Vincent Steinmetz, Neil Keddie, Eric Fillion, David O'Hagan, Terrance B. McMahon, W. Scott Hopkins

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

Abstract

Clusters of all-cis 1,2,3,4,5,6-hexafluorocyclohexane and the dodecafluorododecaboron dianion, [C₆F₆H₆]_n[B₁₂F₁₂]^2– (n = 0–4), are investigated in a combined experimental and computational study. DFT calculations and IRMPD spectra in the region of 800–2000 cm^–1 indicate that C₆H₆F₆ binds to open trigonal faces of B₁₂F₁₂^2– via a three-point interlocking binding motif. Calculated binding interactions reveal substantial contributions from C–H···F hydrogen bonding and binding energies that are among the strongest observed for a neutral-anion system.

Original language	English
Pages (from-to)	109-113
Journal	Journal of Physical Chemistry Letters
Volume	8
Issue number	1
Early online date	7 Dec 2016
DOIs	https://doi.org/10.1021/acs.jpclett.6b02629
Publication status	Published - 5 Jan 2017

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10.1021/acs.jpclett.6b02629

Synthesis and properties of novel sequen: Synthesis and properties of novel sequentially fluorinated motifs in organcic chemistry
O'Hagan, D. (PI)
EPSRC
24/03/08 → 23/03/11
Project: Standard

Cite this

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title = "Interaction of B12F122- with All-cis 1,2,3,4,5,6 hexafluorocyclohexane in the gas phase",

abstract = "Clusters of all-cis 1,2,3,4,5,6-hexafluorocyclohexane and the dodecafluorododecaboron dianion, [C6F6H6]n[B12F12]2– (n = 0–4), are investigated in a combined experimental and computational study. DFT calculations and IRMPD spectra in the region of 800–2000 cm–1 indicate that C6H6F6 binds to open trigonal faces of B12F122– via a three-point interlocking binding motif. Calculated binding interactions reveal substantial contributions from C–H···F hydrogen bonding and binding energies that are among the strongest observed for a neutral-anion system.",

author = "Lecours, {Michael J.} and Marta, {Rick A.} and Vincent Steinmetz and Neil Keddie and Eric Fillion and David O'Hagan and McMahon, {Terrance B.} and Hopkins, {W. Scott}",

note = "Authors thank the generous financial support of this work from the Natural Sciences and Engineering Research Council of Canada.",

year = "2017",

month = jan,

day = "5",

doi = "10.1021/acs.jpclett.6b02629",

language = "English",

volume = "8",

pages = "109--113",

journal = "Journal of Physical Chemistry Letters",

issn = "1948-7185",

publisher = "American Chemical Society (ACS)",

number = "1",

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TY - JOUR

T1 - Interaction of B12F122- with All-cis 1,2,3,4,5,6 hexafluorocyclohexane in the gas phase

AU - Lecours, Michael J.

AU - Marta, Rick A.

AU - Steinmetz, Vincent

AU - Keddie, Neil

AU - Fillion, Eric

AU - O'Hagan, David

AU - McMahon, Terrance B.

AU - Hopkins, W. Scott

N1 - Authors thank the generous financial support of this work from the Natural Sciences and Engineering Research Council of Canada.

PY - 2017/1/5

Y1 - 2017/1/5

N2 - Clusters of all-cis 1,2,3,4,5,6-hexafluorocyclohexane and the dodecafluorododecaboron dianion, [C6F6H6]n[B12F12]2– (n = 0–4), are investigated in a combined experimental and computational study. DFT calculations and IRMPD spectra in the region of 800–2000 cm–1 indicate that C6H6F6 binds to open trigonal faces of B12F122– via a three-point interlocking binding motif. Calculated binding interactions reveal substantial contributions from C–H···F hydrogen bonding and binding energies that are among the strongest observed for a neutral-anion system.

AB - Clusters of all-cis 1,2,3,4,5,6-hexafluorocyclohexane and the dodecafluorododecaboron dianion, [C6F6H6]n[B12F12]2– (n = 0–4), are investigated in a combined experimental and computational study. DFT calculations and IRMPD spectra in the region of 800–2000 cm–1 indicate that C6H6F6 binds to open trigonal faces of B12F122– via a three-point interlocking binding motif. Calculated binding interactions reveal substantial contributions from C–H···F hydrogen bonding and binding energies that are among the strongest observed for a neutral-anion system.

U2 - 10.1021/acs.jpclett.6b02629

DO - 10.1021/acs.jpclett.6b02629

M3 - Article

SN - 1948-7185

VL - 8

SP - 109

EP - 113

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

IS - 1

ER -

Interaction of B12F122- with All-cis 1,2,3,4,5,6 hexafluorocyclohexane in the gas phase

Abstract

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Synthesis and properties of novel sequen: Synthesis and properties of novel sequentially fluorinated motifs in organcic chemistry

Cite this

Interaction of B₁₂F₁₂^2- with All-cis 1,2,3,4,5,6 hexafluorocyclohexane in the gas phase