Nature of Noncovalent Carbon-Bonding Interactions Derived from Experimental Charge-Density Analysis
<p> 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-bondi...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2015 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:2072/305815 |
| Acceso en línea: | http://hdl.handle.net/2072/305815 https://doi.org/10.1002/cphc.201500437 |
| Access Level: | acceso abierto |
| Palabra clave: | ab initio calculations charge density noncovalent carbon bonding supramolecular chemistry sigma-hole interactions chalcogen-chalcogen interactions sigma-hole small-molecule halogen bonds hydrogen tetrel derivatives refinement complexes quality |
| Sumario: | <p> 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 sigma 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)(2)CC(CN)(2) unit, was assigned as the origin of the interaction. This fact was also evidenced by plotting the (2)(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.</p> <p> </p> |
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