dc.creatorLobayan, Rosana Maria
dc.creatorBochicchio, Roberto Carlos
dc.creatorTorres, Alicia Ines
dc.creatorLain, Luis
dc.date.accessioned2018-08-24T17:16:12Z
dc.date.accessioned2018-11-06T11:48:42Z
dc.date.available2018-08-24T17:16:12Z
dc.date.available2018-11-06T11:48:42Z
dc.date.created2018-08-24T17:16:12Z
dc.date.issued2011-07
dc.identifierLobayan, Rosana Maria; Bochicchio, Roberto Carlos; Torres, Alicia Ines; Lain, Luis; Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding; American Chemical Society; Journal of Chemical Theory and Computation; 7; 4; 7-2011; 979-987
dc.identifier1549-9618
dc.identifierhttp://hdl.handle.net/11336/57009
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1859765
dc.description.abstractThis article provides a detailed study of the structure and bonding in closo-borane cluster compounds X2B3H3 (X = BH-, P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the topology of the quantum many-body effectively unpaired density. The close relationship observed between the critical points of this quantity and the localization of the electron cloud allows us to characterize the nonclassical bonding patterns of these systems. The obtained results confirm the suitability of the local rule to detect three-center two-electron bonds, which was conjectured in our previous study on boron hydrides. © 2011 American Chemical Society.
dc.languageeng
dc.publisherAmerican Chemical Society
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/ct100753q
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectelectron deficient
dc.subjecttwo-electron three-center bonds
dc.subjectcomplex patterns
dc.subjectelectronic structure
dc.titleElectronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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