Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF3]
| dc.contributor | Aalto-yliopisto | fi |
| dc.contributor | Aalto University | en |
| dc.contributor.author | Ivlev, Sergei I. | en_US |
| dc.contributor.author | Buchner, Magnus R. | en_US |
| dc.contributor.author | Karttunen, Antti J. | en_US |
| dc.contributor.author | Kraus, Florian | en_US |
| dc.contributor.department | Department of Chemistry and Materials Science | en |
| dc.contributor.groupauthor | Inorganic Materials Modelling | en |
| dc.contributor.organization | University of Marburg | en_US |
| dc.date.accessioned | 2018-11-09T13:05:23Z | |
| dc.date.available | 2018-11-09T13:05:23Z | |
| dc.date.embargo | info:eu-repo/date/embargoEnd/2020-09-01 | en_US |
| dc.date.issued | 2018-11-01 | en_US |
| 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.description.version | Peer reviewed | en |
| dc.format.extent | 8 | |
| dc.format.extent | 17-24 | |
| dc.format.mimetype | application/pdf | en_US |
| 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 . https://doi.org/10.1016/j.jfluchem.2018.08.009 | en |
| dc.identifier.doi | 10.1016/j.jfluchem.2018.08.009 | en_US |
| dc.identifier.issn | 0022-1139 | |
| dc.identifier.other | PURE UUID: 3e4630eb-be0f-4046-a751-fc36d5d341f8 | en_US |
| dc.identifier.other | PURE ITEMURL: https://research.aalto.fi/en/publications/3e4630eb-be0f-4046-a751-fc36d5d341f8 | en_US |
| dc.identifier.other | PURE LINK: http://www.scopus.com/inward/record.url?scp=85053003452&partnerID=8YFLogxK | en_US |
| dc.identifier.other | PURE FILEURL: https://research.aalto.fi/files/29257317/BrF3_Py_preprint.pdf | en_US |
| dc.identifier.uri | https://aaltodoc.aalto.fi/handle/123456789/34594 | |
| dc.identifier.urn | URN:NBN:fi:aalto-201811095635 | |
| dc.language.iso | en | en |
| dc.relation.ispartofseries | Journal of Fluorine Chemistry | en |
| dc.relation.ispartofseries | Volume 215 | en |
| dc.rights | openAccess | en |
| dc.subject.keyword | Bromine | en_US |
| dc.subject.keyword | Complex | en_US |
| dc.subject.keyword | Crystal structure | en_US |
| dc.subject.keyword | DFT | en_US |
| dc.subject.keyword | fluoride | en_US |
| dc.subject.keyword | Pyridine | en_US |
| dc.title | Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF3] | en |
| dc.type | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä | fi |
| dc.type.version | preprint |