Issue 3, 2010
From the journal:

Dalton Transactions

Experimental and computational study of the interplay between C–H/π and anion–π interactions†

David Quiñonero,*a   Pere M. Deyà,a   M. Pilar Carranza,b   Ana M. Rodríguez,c   Félix A. Jalónb  and  Blanca R. Manzano*b  

* Corresponding authors

a Departament de Química, Universitat de les Illes Balears, Crta. Valldemossa km 7.5, Spain
E-mail: david.quinonero@uib.es
Fax: +34 971173426

b Departamento de Química Inorgánica, Orgánica y Bioquímica, Facultad de Químicas, IRICA, Universidad de Castilla-La Mancha, Avda Camilo José Cela, 10, Spain
E-mail: Blanca.Manzano@uclm.es
Fax: + 34-926/295318

c Departamento de Química Inorgánica, Orgánica y Bioquímica, Escuela Técnica Superior de Ingenieros Industriales, Universidad de Castilla-La Mancha, Avda. Camilo José Cela, 3, Spain

Abstract

The synthesis of octahedral copper and zinc coordination complexes containing ligands of the type 6R,2,4-bis(3,5-dimethylpyrazol-1-yl)triazine is described. They exhibit the simultaneous presence of C–H/π and anion–π interactions on both sides of the same triazine ring. When the pyrazolyl groups are not methylated, lone pair–π and anion–π interactions coexist on the same triazine ring. In addition, the interplay between C–H/π and anion–π interactions is studied by means of high level correlation ab initio calculations. They demonstrate that synergistic effects are present when both interactions coexist. These synergistic effects have been evaluated using the genuine non-additivity energies and symmetry adapted perturbation theory (SAPT).

Graphical abstract: Experimental and computational study of the interplay between C–H/π and anion–π interactions

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Article information

DOI
https://doi.org/10.1039/B915794H
Article type
Paper
Submitted
03 Aug 2009
Accepted
08 Oct 2009
First published
18 Nov 2009

Dalton Trans., 2010,39, 794-806

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Experimental and computational study of the interplay between C–H/π and anion–π interactions

D. Quiñonero, P. M. Deyà, M. P. Carranza, A. M. Rodríguez, F. A. Jalón and B. R. Manzano, Dalton Trans., 2010, 39, 794 DOI: 10.1039/B915794H

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