On the Relationship between Ring Strain Energies and 'atoms-in-molecules' Properties in N2P2 Rings

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dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Streubel, Rainer
dc.contributor.author Frontera Beccaria, Antonio
dc.date.accessioned 2018-10-05T10:47:03Z
dc.identifier.uri http://hdl.handle.net/11201/147966
dc.description.abstract [eng] Ring strain energies of several N2P2 rings have been computed using the B3LYP/6-311+G⁄ level of theory. We have studied if the use of the Bader's theory of 'atoms-in-molecules' and particularly the properties at ring critical points is an adequate methodology to measure the ring strain. In particular, we analyze the suitability of the utilization of the electron density computed at the ring critical point to estimate the ring strain energies in biradicaloid and closed-shell N2P2 heterocycles. Those rings having a P@P double bond have very small ring strain energies and have been studied using NBO analysis.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2014.02.018
dc.relation.ispartof Chemical Physics Letters, 2014, vol. 597, p. 40-44
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title On the Relationship between Ring Strain Energies and 'atoms-in-molecules' Properties in N2P2 Rings
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-05T10:47:03Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2078-01-01
dc.embargo 2078-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1016/j.cplett.2014.02.018

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