title: Experimental and computational study of the interplay between C-H/pi and anion-pi interactions.
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/pi and anion-pi interactions on both sides of the same triazine ring. When the pyrazolyl groups are not methylated, lone pair-pi and anion-pi interactions coexist on the same triazine ring. In addition, the interplay between C-H/pi and anion-pi 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).
authors.affiliation: Departament de Química, Universitat de les Illes Balears, Crta. Valldemossa km 7.5, 07122 Palma de Mallorca, Spain. david.quinonero@uib.es
authors.forename: David
authors.initials: D
authors.lastname: Quiñonero
authors.forename: Pere M
authors.initials: PM
authors.lastname: Deyà
authors.forename: M Pilar
authors.initials: MP
authors.lastname: Carranza
authors.forename: Ana M
authors.initials: AM
authors.lastname: Rodríguez
authors.forename: Félix A
authors.initials: FA
authors.lastname: Jalón
authors.forename: Blanca R
authors.initials: BR
authors.lastname: Manzano
mesh_terms: D003300:Copper / Q000737:chemistry; D006860:Hydrogen Bonding; D008024:Ligands; D008745:Methylation; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D011719:Pyrazines / Q000737:chemistry; D011789:Quantum Theory; D012995:Solubility; D014227:Triazines / Q000737:chemistry; D014961:X-Ray Diffraction; D015032:Zinc / Q000737:chemistry
chemical_list: D008024:Ligands; D009942:Organometallic Compounds; D011719:Pyrazines; D014227:Triazines; D003300:Copper; D015032:Zinc