The Nature of Non-Covalent Carbon Bonding Interaction Derived from Experimental Charge-Density Analysis

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dc.contributor.author Escudero-Adán, Eduardo C.
dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.date.accessioned 2018-09-25T12:48:25Z
dc.identifier.uri http://hdl.handle.net/11201/147682
dc.description.abstract [eng] In an effort to better understand the nature of noncovalent carbon-bonding interactions, we undertook accurate high-resolution X-ray diffraction analysis of single crystals of 1,1,2,2-tetracyanocyclopropane. We selected this compound to study the fundamental characteristics of carbon-bonding interactions, because it provides accessible s holes. The study required extremely accurate experimental diffraction data, because the interaction of interest is weak. The electron-density distribution around the carbon nuclei, as shown by the experimental maps of the electrophilic bowl defined by a (CN)2C C(CN)2 unit, was assigned as the origin of the interaction. This fact was also evidenced by plotting the D21(r) distribution. Taken together, the obtained results clearly indicate that noncovalent carbon bonding can be explained as an interaction between confronted oppositely polarized regions. The interaction is, thus electrophilic- nucleophilic (electrostatic) in nature and unambiguously considered as attractive.
dc.format application/pdf
dc.relation.isformatof Versió preprint del document publicat a: https://doi.org/10.1002/cphc.201500437
dc.relation.ispartof Chemphyschem, 2015
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title The Nature of Non-Covalent Carbon Bonding Interaction Derived from Experimental Charge-Density Analysis
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/submittedVersion
dc.date.updated 2018-09-25T12:48:26Z
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/10.1002/cphc.201500437


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