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- W2038802189 abstract "In this study the nature of the bonding in a series of dimethylhalonium ylides (fluoronium, chloronium, bromonium and iodonium) was analyzed by means of topological methodologies (AIM and ELF analysis), to document the changes in the nature of the C−X bonds (X = F, Cl, Br, I) upon the series. For the sake of comparison the same study was performed on the corresponding dimethylhalonium cations (XC2H6+) and the XCH3 series. The wave functions used for the topological analysis were obtained at B3LYP level using extended triple-ζ basis sets. The formation of the cationic XC2H6+ structures can be interpreted to arise from the interaction between the XCH3 and CH3+ moieties. The resultant structures can be explained in terms of the superposition of two electrostatically interacting and two dative mesomeric structures. The halogen−carbon bonds have all the characteristics of the charge-shift (CS) bonds. The analysis of the C−X bond in the XC2H5 series shows a progressive reinforcing of the CH3X−CH2 bond, from FC2H5 that can be considered as formed from two fragments, FCH3 and CH2, to IC2H5, in which the CH3I−CH2 bond has all the features of a multiple bond involving atoms bearing lone pairs. Particularly interesting is BrC2H5, in which a special type of bond (hybrid covalent-dative double bond) has been characterized. The energetic stability of the XC2H5 structures with respect to the dissociation into the XCH2 + CH3 and XCH3 + CH2 ground-state fragments was studied in detail." @default.
- W2038802189 created "2016-06-24" @default.
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- W2038802189 date "2008-10-16" @default.
- W2038802189 modified "2023-10-16" @default.
- W2038802189 title "Topological Insights into the Nature of the Halogen−Carbon Bonds in Dimethylhalonium Ylides and Their Cations" @default.
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- W2038802189 doi "https://doi.org/10.1021/jp805699x" @default.
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