The coulombic σ-hole model describes bonding in CX3IY- complexes completely
Timothy Clark1, Andreas Heßelmann
1Computer-Chemie-Centrum, Department of Chemistry and Pharmacy, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstr. 25, 91052 Erlangen, Germany. Tim.Clark@fau.de.
Abstract:
Contrary to recent reports, the σ-hole interaction energies of complexes between the carbon tetrahalides CX3I (X = F, Cl, Br, I) and halide anions Y- (Y = F, Cl, Br, I) are described very well by the simple Coulombic σ-hole concept if it is applied properly. There is no need to invoke charge transfer, which in any case is not uniquely distinguishable from polarization.
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