Alkorta I., Elguero J., Elguero Eric. (2017). Nitroxide stable radicals interacting as Lewis bases in hydrogen bonds : a search in the Cambridge structural data base for intermolecular contacts. Journal of Molecular Structure, 1148, p. 150-161. ISSN 0022-2860.
Titre du document
Nitroxide stable radicals interacting as Lewis bases in hydrogen bonds : a search in the Cambridge structural data base for intermolecular contacts
Journal of Molecular Structure, 2017,
1148, p. 150-161 ISSN 0022-2860
1125 X-ray structures of nitroxide free radicals presenting intermolecular hydrogen bonds have been reported in the Cambridge Structural Database. We will report in this paper a qualitative and quantitative analysis of these bonds. The observation in some plots of an excluded region was statistically analyzed using convex hull and kernel smooting methodologies. A theoretical study at the MP2 level with different basis has been carried out indicating that the nitronyl nitroxide radicals (five electrons) lie just in between nitroso compounds (four electrons) and amine N-oxides (six electrons) as far as hydrogen-bond basicity is concerned.
Plan de classement
Sciences fondamentales / Techniques d'analyse et de recherche [020]
