Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF3]

Sergei I. Ivlev; Magnus R. Buchner; Antti J. Karttunen; Florian Kraus

doi:10.1016/j.jfluchem.2018.08.009

Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF₃]

Sergei I. Ivlev, Magnus R. Buchner, Antti J. Karttunen, Florian Kraus^*

^*Corresponding author for this work

University of Marburg

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

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Abstract

The pyridine—bromine trifluoride (1/1) complex was synthesized and characterized. It crystallizes in the monoclinic space group C2/c with a = 6.9044(9), b = 14.769(2), c = 6.9665(9) Å, β = 111.686(9)°, V = 660.12(16) Å³, Z = 4 at 100 K. The crystal structure consists of isolated non-planar molecules linked via C–H⋯F hydrogen bonds. The obtained results were confirmed by quantum chemical calculations, vibrational and NMR spectroscopy. Calculations of an isolated molecule in the gas phase showed that a planar conformation of the molecule with intramolecular C–H⋯F hydrogen bonds is stable.

Original language	English
Pages (from-to)	17-24
Number of pages	8
Journal	Journal of Fluorine Chemistry
Volume	215
DOIs	https://doi.org/10.1016/j.jfluchem.2018.08.009
Publication status	Published - 1 Nov 2018
MoE publication type	A1 Journal article-refereed

Keywords

Bromine
Complex
Crystal structure
DFT
fluoride
Pyridine

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10.1016/j.jfluchem.2018.08.009

BrF3_Py_preprintSubmitted manuscript, 896 KBLicence: CC BY-NC-ND
CHEM_Ivlev_et_al_Synthesis_and _Characterization_2018_Journal_of_Fluorine_ChemistryAccepted author manuscript, 1.18 MBLicence: CC BY-NC-ND

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title = "Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF3]",

abstract = "The pyridine—bromine trifluoride (1/1) complex was synthesized and characterized. It crystallizes in the monoclinic space group C2/c with a = 6.9044(9), b = 14.769(2), c = 6.9665(9) {\AA}, β = 111.686(9)°, V = 660.12(16) {\AA}3, Z = 4 at 100 K. The crystal structure consists of isolated non-planar molecules linked via C–H⋯F hydrogen bonds. The obtained results were confirmed by quantum chemical calculations, vibrational and NMR spectroscopy. Calculations of an isolated molecule in the gas phase showed that a planar conformation of the molecule with intramolecular C–H⋯F hydrogen bonds is stable.",

keywords = "Bromine, Complex, Crystal structure, DFT, fluoride, Pyridine",

author = "Ivlev, {Sergei I.} and Buchner, {Magnus R.} and Karttunen, {Antti J.} and Florian Kraus",

year = "2018",

month = nov,

day = "1",

doi = "10.1016/j.jfluchem.2018.08.009",

language = "English",

volume = "215",

pages = "17--24",

journal = "Journal of Fluorine Chemistry",

issn = "0022-1139",

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TY - JOUR

T1 - Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF3]

AU - Ivlev, Sergei I.

AU - Buchner, Magnus R.

AU - Karttunen, Antti J.

AU - Kraus, Florian

PY - 2018/11/1

Y1 - 2018/11/1

N2 - The pyridine—bromine trifluoride (1/1) complex was synthesized and characterized. It crystallizes in the monoclinic space group C2/c with a = 6.9044(9), b = 14.769(2), c = 6.9665(9) Å, β = 111.686(9)°, V = 660.12(16) Å3, Z = 4 at 100 K. The crystal structure consists of isolated non-planar molecules linked via C–H⋯F hydrogen bonds. The obtained results were confirmed by quantum chemical calculations, vibrational and NMR spectroscopy. Calculations of an isolated molecule in the gas phase showed that a planar conformation of the molecule with intramolecular C–H⋯F hydrogen bonds is stable.

AB - The pyridine—bromine trifluoride (1/1) complex was synthesized and characterized. It crystallizes in the monoclinic space group C2/c with a = 6.9044(9), b = 14.769(2), c = 6.9665(9) Å, β = 111.686(9)°, V = 660.12(16) Å3, Z = 4 at 100 K. The crystal structure consists of isolated non-planar molecules linked via C–H⋯F hydrogen bonds. The obtained results were confirmed by quantum chemical calculations, vibrational and NMR spectroscopy. Calculations of an isolated molecule in the gas phase showed that a planar conformation of the molecule with intramolecular C–H⋯F hydrogen bonds is stable.

KW - Bromine

KW - Complex

KW - Crystal structure

KW - DFT

KW - fluoride

KW - Pyridine

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U2 - 10.1016/j.jfluchem.2018.08.009

DO - 10.1016/j.jfluchem.2018.08.009

M3 - Article

AN - SCOPUS:85053003452

SN - 0022-1139

VL - 215

SP - 17

EP - 24

JO - Journal of Fluorine Chemistry

JF - Journal of Fluorine Chemistry

ER -

Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF₃]

Abstract

Keywords

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