Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study

The geometry, energy and electron density properties of the 1:1, 1:2 and 1:3 complexes between cyclic (Py-M)(3) (M = Au, Ag and Cu) and halide ions (F(−), Cl(−) and Br(−)) were studied using Møller Plesset (MP2) computational methods. Three different configurations were explored. In two of them, the anions interact with the metal atoms in planar and apical dispositions, while in the last configuration, the anions interact with the CH(4) group of the pyrazole. The energetic results for the 1:2 and 1:3 complexes are a combination of the specific strength of the interaction plus a repulsive component due to the charge:charge coulombic term. However, stable minima structures with dissociation barriers for the anions indicate that those complexes are stable and (Py-M)(3) can hold up to three anions simultaneously. A search in the CSD confirmed the presence of (Pyrazole-Cu)(3) systems with two anions interacting in apical disposition.