The Resonance Model in Amides: A Combined Crystallographic and ab initio Investigation

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dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Capó Cañellas, Magdalena
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Suñer, Guillem A.
dc.contributor.author Garau Rosselló, Carolina
dc.contributor.author Deyà Serra, Pere M.
dc.date.accessioned 2018-10-04T10:05:06Z
dc.identifier.uri http://hdl.handle.net/11201/147914
dc.description.abstract [eng] The resonance model in amides has been questioned based on the changes that occur during the rotation of the C-N bond. The geometrical changes, electron population and electrostatic potentials calculated during the rotation have been used to propose that the oxygen atom does not participate to a signiÐcant extent in the rotational barrier. Our results based on X-ray analysis and ab initio calculations reveal that the resonance model is adequate to explain the properties of amides and show the role that the oxygen atom plays in the rotation. en
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1039/B008260K
dc.relation.ispartof New Journal of Chemistry, 2001, vol. 25, p. 259-261
dc.rights (c) Quiñonero Santiago, David et al., 2001
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title The Resonance Model in Amides: A Combined Crystallographic and ab initio Investigation
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-04T10:05:06Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1039/B008260K


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