Experimental and computational study of the interplay between C-H/pi and anion-pi interactions.
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).
Quiñonero
David
D
Departament de Química, Universitat de les Illes Balears, Crta. Valldemossa km 7.5, 07122 Palma de Mallorca, Spain. david.quinonero@uib.es
Deyà
Pere M
PM
Carranza
M Pilar
MP
Rodríguez
Ana M
AM
Jalón
Félix A
FA
Manzano
Blanca R
BR
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
D008024:Ligands; D009942:Organometallic Compounds; D011719:Pyrazines; D014227:Triazines; D003300:Copper; D015032:Zinc