Except for the case of van der Waals interactions, homopolar bonds are covalent and therefore a concentration of the electron density is expected at the bond midpoint. Many experimental and theoretical studies have reported standard deformation density maps and molecular density minus spherical atom
A Topological Analysis of the Electron Density in Anion–π Interactions
✍ Scribed by Carolina Garau; Antonio Frontera; David Quiñonero; Pablo Ballester; Antoni Costa; Pere M. Deyà
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 142 KB
- Volume
- 4
- Category
- Article
- ISSN
- 1439-4235
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Theoretical studies of the electron density topology at the bond critical point for some small molecules, Ti, and Mo organometallic complexes were undertaken in order to understand the reason for the failure of the topological analysis of the coreless electron densities obtained from a pseudopotenti
## Abstract Several complexes of tropylium (**1**) with anions are optimized at the RI‐MP2(full)/6‐31++G\*\* level of theory. This binding unit can interact very favorably with anions, and it combines the strength of the electrostatic interaction with the directionality of the anion–π interaction.