The coulombic σ-hole model describes bonding in CX3I⋯Y− complexes completely
Author:
Affiliation:
1. Computer-Chemie-Centrum
2. Department of Chemistry and Pharmacy
3. Friedrich-Alexander-Universität Erlangen-Nürnberg
4. 91052 Erlangen
5. Germany
6. Lehrstuhl für Theoretische Chemie
7. Erlangen
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.
Funder
Deutsche Forschungsgemeinschaft
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP03079K
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5. H. Hellmann , Einführung in die Quantenchemie , Deuticke, Leipzig , 1937
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