Universitat de les Illes Balears
Publishes on Crystallography and molecular interactions, Molecular Sensors and Ion Detection, Synthesis and Properties of Aromatic Compounds. 42 papers and 3.3k citations.
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Hovering above the π-electron cloud, an anion positioned over hexafluorobenzene along the C6 axis as shown here interacts with the permanent quadrupole of the arene. Crystallographic and computational evidence demonstrate that anion–π interactions exist and are energetically favorable.
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.
Several complexes of benzene with cations, hexafluorobenzene with anions, 1,3,5-trifluorobenzene with cations and anions, and s-triazine with cations and anions have been evaluated and compared at the MP2 and resolution of the identity MP2 (RI-MP2) levels. The RI-MP2 method is considerably faster than the MP2 and the interaction energies and equilibrium distances are almost identical for both methods. A similar result is found when comparing DFT and density fitting DFT (DF-DFT) levels. Therefore RI-MP2 and DF-DFT methods are well suited for the study of ion-pi interactions.
Über den Wolken schweben Anionen (allerdings über π-Elektronen-Wolken), wenn sie, wie hier für Hexafluorbenzol gezeigt, mit dem permanenten Quadrupolmoment eines Arens wechselwirken. Was die im Titel gestellte Frage betrifft: Kristallographischen und theoretischen Untersuchungen zufolge exisitieren Anion-π-Wechselwirkungen sehr wohl, und sie sind energetisch begünstigt.