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^*

^*Tämän työn vastaava kirjoittaja

University of Marburg

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

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Abstrakti

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.

Alkuperäiskieli	Englanti
Sivut	17-24
Sivumäärä	8
Julkaisu	Journal of Fluorine Chemistry
Vuosikerta	215
DOI - pysyväislinkit	https://doi.org/10.1016/j.jfluchem.2018.08.009
Tila	Julkaistu - 1 marrask. 2018
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Pääsy asiakirjaan

10.1016/j.jfluchem.2018.08.009

BrF3_Py_preprintSubmitted manuscript, 896 KBLisenssi: CC BY-NC-ND
CHEM_Ivlev_et_al_Synthesis_and _Characterization_2018_Journal_of_Fluorine_ChemistryAccepted author manuscript, 1,18 MBLisenssi: CC BY-NC-ND

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Link to publication in Scopus

Siteeraa tätä

@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 = 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",

publisher = "Elsevier",

}

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

AN - SCOPUS:85053003452

SN - 0022-1139

VL - 215

SP - 17

EP - 24

JO - Journal of Fluorine Chemistry

JF - Journal of Fluorine Chemistry

ER -