TY - JOUR
T1 - Interaction between trinuclear regium complexes of pyrazolate and anions, a computational study
AU - Alkorta, Ibon
AU - Elguero, José
AU - Trujillo, Cristina
AU - Sánchez-Sanz, Goar
N1 - Funding Information:
Funding: The research was financially supported by the Spanish Ministerio de Ciencia, Innovación y Universidades (Projects PGC2018-094644-B-C2), Dirección General de Investigación e Innovación de la Comunidad de Madrid (PS2018/EMT-4329 AIRTEC-CM) and Science Foundation of Ireland (SFI), grant number 18/SIRG/5517.
Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2020/11/1
Y1 - 2020/11/1
N2 - 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.
AB - 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.
KW - Electron density
KW - Non covalent interactions
KW - Pyrazolate
KW - Regium bonds
UR - http://www.scopus.com/inward/record.url?scp=85094936034&partnerID=8YFLogxK
U2 - 10.3390/ijms21218036
DO - 10.3390/ijms21218036
M3 - Article
C2 - 33126636
AN - SCOPUS:85094936034
SN - 1661-6596
VL - 21
SP - 1
EP - 17
JO - International Journal of Molecular Sciences
JF - International Journal of Molecular Sciences
IS - 21
M1 - 8036
ER -