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dc.contributor.authorFarràs, Pau
dc.contributor.authorVankova, Nina
dc.contributor.authorZeonjuk, Lei Liu
dc.contributor.authorWarneke, Jonas
dc.contributor.authorDülcks, Thomas
dc.contributor.authorHeine, Thomas
dc.contributor.authorViñas, Clara
dc.contributor.authorTeixidor, Francesc
dc.contributor.authorGabel, Detlef
dc.date.accessioned2016-08-12T11:11:59Z
dc.date.available2016-08-12T11:11:59Z
dc.date.issued2012-09-07
dc.identifier.citationFarràs, P., Vankova, N., Zeonjuk, L. L., Warneke, J., Dülcks, T., Heine, T., Viñas, C., Teixidor, F. and Gabel, D. (2012), From an Icosahedron to a Plane: Flattening Dodecaiodo-dodecaborate by Successive Stripping of Iodine. Chem. Eur. J., 18: 13208–13212. doi:10.1002/chem.201200828en_IE
dc.identifier.issn1521-3765
dc.identifier.urihttp://hdl.handle.net/10379/5952
dc.description.abstractIt has been shown by electrospray ionization–ion-trap mass spectrometry that B12I122− converts to an intact B12 cluster as a result of successive stripping of single iodine radicals or ions. Herein, the structure and stability of all intermediate B12In− species (n=11 to 1) determined by means of first-principles calculations are reported. The initial predominant loss of an iodine radical occurs most probably via the triplet state of B12I122−, and the reaction path for loss of an iodide ion from the singlet state crosses that from the triplet state. Experimentally, the boron clusters resulting from B12I122− through loss of either iodide or iodine occur at the same excitation energy in the ion trap. It is shown that the icosahedral B12 unit commonly observed in dodecaborate compounds is destabilized while losing iodine. The boron framework opens to nonicosahedral structures with five to seven iodine atoms left. The temperature of the ions has a considerable influence on the relative stability near the opening of the clusters. The most stable structures with five to seven iodine atoms are neither planar nor icosahedral.en_IE
dc.description.sponsorshipSpanish Ministerio de Ciencia e Innovación (CTQ2010–16237), CSIC (I3P grant to P.F.), the Generalitat de Catalunya (2009/SGR/00279), and the Center for Functional Nanomaterials (NanoFun) of Jacobs University Bremen.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherWileyen_IE
dc.relation.ispartofChemistry - A European Journalen
dc.subjectChemistryen_IE
dc.subjectIcosahedronen_IE
dc.subjectDodecaiodo-dodecaborateen_IE
dc.subjectIodineen_IE
dc.subjectBoranes
dc.subjectComputational chemistry
dc.subjectDensity functional calculations
dc.subjectMass spectrometry
dc.subjectRearrangement
dc.titleFrom icosahedron to a plane flattening dodecaiodo-dodecaborate by successive stripping of iodineen_IE
dc.typeArticleen_IE
dc.date.updated2016-08-10T16:57:36Z
dc.identifier.doi10.1002/chem.201200828
dc.local.publishedsourcehttp:/dx.doi.org/ 10.1002/chem.201200828en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funder|~|
dc.internal.rssid9451793
dc.local.contactPau Farras. Email: pau.farrascosta@nuigalway.ie
dc.local.copyrightcheckedNo
dc.local.versionPUBLISHED
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