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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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Topological analysis of electron density
✍ Llusar, Rosa; Beltr�n, Armando; Andr�s, Juan; Noury, St�phane; Silvi, Bernard 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 227 KB 👁 1 views

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

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## 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.