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

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Ivlev, Sergei I. Buchner, Magnus R. Karttunen, Antti J. Kraus, Florian 2018-11-09T13:05:23Z 2018-11-09T13:05:23Z 2018-11-01
dc.identifier.citation Ivlev , S I , Buchner , M R , Karttunen , A J & Kraus , F 2018 , ' Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF 3 ] ' Journal of Fluorine Chemistry , vol 215 , pp. 17-24 . DOI: 10.1016/j.jfluchem.2018.08.009 en
dc.identifier.issn 0022-1139
dc.identifier.other PURE UUID: 3e4630eb-be0f-4046-a751-fc36d5d341f8
dc.identifier.other PURE ITEMURL:
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dc.description.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. en
dc.format.extent 8
dc.format.extent 17-24
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries Journal of Fluorine Chemistry en
dc.relation.ispartofseries Volume 215 en
dc.rights embargoedAccess en
dc.subject.other Biochemistry en
dc.subject.other Environmental Chemistry en
dc.subject.other Physical and Theoretical Chemistry en
dc.subject.other Organic Chemistry en
dc.subject.other Inorganic Chemistry en
dc.subject.other 116 Chemical sciences en
dc.title Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF3] en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department University of Marburg
dc.contributor.department Department of Chemistry and Materials Science
dc.subject.keyword Bromine
dc.subject.keyword Complex
dc.subject.keyword Crystal structure
dc.subject.keyword DFT
dc.subject.keyword fluoride
dc.subject.keyword Pyridine
dc.subject.keyword Biochemistry
dc.subject.keyword Environmental Chemistry
dc.subject.keyword Physical and Theoretical Chemistry
dc.subject.keyword Organic Chemistry
dc.subject.keyword Inorganic Chemistry
dc.subject.keyword 116 Chemical sciences
dc.identifier.urn URN:NBN:fi:aalto-201811095635
dc.identifier.doi 10.1016/j.jfluchem.2018.08.009
dc.type.version preprint info:eu-repo/date/embargoEnd/2020-09-01

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