MoF5 revisited. A comprehensive study of MoF5

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Stene, Riane E. Scheibe, Benjamin Pietzonka, Clemens Karttunen, Antti J. Petry, Winfried Kraus, Florian 2018-06-18T09:19:58Z 2018-06-18T09:19:58Z 2018-07-01
dc.identifier.citation Stene , R E , Scheibe , B , Pietzonka , C , Karttunen , A J , Petry , W & Kraus , F 2018 , ' MoF 5 revisited. A comprehensive study of MoF 5 ' Journal of Fluorine Chemistry , vol 211 , pp. 171-179 . DOI: 10.1016/j.jfluchem.2018.05.002 en
dc.identifier.issn 0022-1139
dc.identifier.other PURE UUID: 7dc01aa1-488f-4351-8fd4-b72a22eb6c73
dc.identifier.other PURE ITEMURL:
dc.identifier.other PURE LINK:
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dc.description.abstract While the properties of molybdenum pentafluoride, MoF5, have been investigated in the past, there exists no comprehensive study of the compound. Additionally, many of these studies appear incoherent and offer contradictory explanations of some of the observed properties of MoF5. Consequently, a comprehensive examination of MoF5 is presented here, including a redetermination of the crystal structure of MoF5 using single crystal and powder X-ray diffraction, the reevaluation of its IR, Raman and UV–Vis spectrum, and a study of its density (3.50(2) g/cm3 @ 25 °C) and magnetic properties. Additionally, density functional theory (DFT) calculations were performed on the gas phase molecule Mo4F20 to provide a discussion of properties realized during investigation. Single crystal X-ray diffraction showed MoF5 to crystalize in the monoclinic, C2/m space group, as isolated tetramers having the formula Mo4F20. Magnetic measurements showed that when “MoF5” is cooled from the melt fast enough, paramagnetic species with S = ½ are present together with S = 0 species. These species may be described using the formula (MoF5)n (n = odd) and (MoF5)n (n = even, presumably n = 4). From the measurements, the content of the S = ½ species is estimated to be 6%. The preferred species of MoF5 under ambient conditions is Mo4F20. en
dc.format.extent 9
dc.format.extent 171-179
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries Journal of Fluorine Chemistry en
dc.relation.ispartofseries Volume 211 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 MoF5 revisited. A comprehensive study of MoF5 en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department University of Marburg
dc.contributor.department Inorganic Materials Modelling
dc.contributor.department Technical University of Munich
dc.contributor.department Department of Chemistry and Materials Science en
dc.subject.keyword Crystal structure
dc.subject.keyword Density
dc.subject.keyword Fluoride
dc.subject.keyword IR spectroscopy
dc.subject.keyword Magnetic properties
dc.subject.keyword MoF type
dc.subject.keyword Molybdenum
dc.subject.keyword Raman spectroscopy
dc.subject.keyword UV–Vis spectroscopy
dc.subject.keyword WOF type
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-201806183338
dc.identifier.doi 10.1016/j.jfluchem.2018.05.002 info:eu-repo/date/embargoEnd/2020-05-03

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