Interaction between trinuclear regium complexes of pyrazolate and anions, a computational study

Ibon Alkorta*, José Elguero, Cristina Trujillo, Goar Sánchez-Sanz*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number8036
Pages (from-to)1-17
Number of pages17
JournalInternational Journal of Molecular Sciences
Volume21
Issue number21
DOIs
Publication statusPublished - 1 Nov 2020

Keywords

  • Electron density
  • Non covalent interactions
  • Pyrazolate
  • Regium bonds

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