A Topological Analysis of the Electron Density in Anion-π Interactions

Novel nonbonding interaction: The “atoms in molecules” (AIM) and the molecular interaction potential with polarization (MIPp) tools are successfully used i) to predict the energetic characteristics of π complexes of the chloride anion with electron‐deficient aromatic rings (see graphic), which have...

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Veröffentlicht in:	Chemphyschem 2003-12, Vol.4 (12), p.1344-1348
Hauptverfasser:	Garau, Carolina, Frontera, Antonio, Quiñonero, David, Ballester, Pablo, Costa, Antoni, Deyà, Pere M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations anions Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electric and magnetic moments (and derivatives), polarizability and magnetic susceptibility Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Molecular properties and interactions with photons molecular recognition noncovalent interactions Physics pi interactions Properties of molecules and molecular ions
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Beschreibung
Zusammenfassung:	Novel nonbonding interaction: The “atoms in molecules” (AIM) and the molecular interaction potential with polarization (MIPp) tools are successfully used i) to predict the energetic characteristics of π complexes of the chloride anion with electron‐deficient aromatic rings (see graphic), which have a positive quadrupole moment and ii) to analyze the physical nature of this novel nonbonding interaction in detail.
ISSN:	1439-4235 1439-7641
DOI:	10.1002/cphc.200300886