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dc.date.accessioned 2019-10-25T17:56:47Z
dc.date.available 2019-10-25T17:56:47Z
dc.date.issued 2008
dc.identifier.uri http://sedici.unlp.edu.ar/handle/10915/84109
dc.description.abstract Direct density functional theory (DFT) classical trajectory calculations show that after bis-superoxo FAl(O2)2 ionization, one of the side-on dioxygen units undergoes a fast intramolecular rearrangement generating a stable radical cation which presents both a peroxo and a peroxyl group bound to the central Al atom, FAl(O2)OO +. Molecular properties of this predicted novel species have been estimated at the B3PW91/6-3l1+G(3df) and G3B3 levels of theory. en
dc.format.extent 49-52 es
dc.language en es
dc.subject Classical Trajectory Calculations es
dc.subject Density Functional Theory es
dc.subject FAl(O2)2 es
dc.subject FAl(O2)OO'+ es
dc.title A Direct DFT Trajectory Study of the Bis-superoxo FAl(O2)2 Ionization en
dc.type Articulo es
sedici.identifier.other doi:10.1515/zna-2008-1-208 es
sedici.identifier.other eid:2-s2.0-46649109120 es
sedici.identifier.issn 0932-0784 es
sedici.creator.person Cobos, Carlos Jorge es
sedici.subject.materias Química es
sedici.description.fulltext true es
mods.originInfo.place Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas es
sedici.subtype Articulo es
sedici.rights.license Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
sedici.rights.uri http://creativecommons.org/licenses/by-nc-sa/4.0/
sedici.description.peerReview peer-review es
sedici.relation.journalTitle Zeitschrift fur Naturforschung - Section A es
sedici.relation.journalVolumeAndIssue vol. 63, no. 1-2 es
sedici.rights.sherpa * RoMEO: amarillo* Pre-print del autor: can* Post-print del autor: restricted* Versión de editor/PDF:restricted* Condiciones:>>Pre-print and abstract on author's personal website only>>Author's post-print on funder's repository or funder's designated repository at the funding agency's request or as a result of legal obligation.>>Publisher's version/PDF may be used, on author's personal website, editor's personal website or institutional repository>>Authors cannot deposit in subject repositories>>La fuente editorial debe reconocerse>>Must link to publisher version and article's DOI must be given* Link a Sherpa: http://sherpa.ac.uk/romeo/issn/0932-0784/es/


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Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) Excepto donde se diga explícitamente, este item se publica bajo la siguiente licencia Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)