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

Research output: Contribution to journalArticleScientificpeer-review

Standard

Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF3]. / Ivlev, Sergei I.; Buchner, Magnus R.; Karttunen, Antti J.; Kraus, Florian.

In: Journal of Fluorine Chemistry, Vol. 215, 01.11.2018, p. 17-24.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

APA

Vancouver

Author

Bibtex - Download

@article{3e4630ebbe0f4046a751fc36d5d341f8,
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 = "11",
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",
publisher = "Elsevier Science",

}

RIS - Download

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

UR - http://www.scopus.com/inward/record.url?scp=85053003452&partnerID=8YFLogxK

U2 - 10.1016/j.jfluchem.2018.08.009

DO - 10.1016/j.jfluchem.2018.08.009

M3 - Article

VL - 215

SP - 17

EP - 24

JO - Journal of Fluorine Chemistry

JF - Journal of Fluorine Chemistry

SN - 0022-1139

ER -

ID: 29106024