Sánchez-Sanz Goar, Trujillo Cristina, Alkorta Ibon, Elguero José
Irish Centre of High-End Computing, Grand Canal Quay, Dublin, D2, Ireland & School of Chemistry, University College Dublin, Belfield, Dublin, D4, Ireland.
School of Chemistry, Trinity Biomedical Sciences Institute, Trinity College Dublin, 152-160 Pearse St., Dublin, D2, Ireland.
Chemphyschem. 2020 Nov 17;21(22):2557-2563. doi: 10.1002/cphc.202000704. Epub 2020 Oct 23.
A theoretical study of the complexes formed by Ag and Cu with different molecules, XH (FH, ClH, OH , SH , HCN, HNC, HCCH, NH and PH ) that can act as hydrogen-bond donors (Lewis acids) or regium-bond acceptors (Lewis bases) was carried out at the CCSD(T)/CBS computational level. The heteronuclear diatomic coinage molecules (AuAg, AuCu, and AgCu) have also been considered. With the exception of some of the hydrogen-bonded complexes with FH, the regium-bonded binary complexes are more stable. The AuAg and AuCu molecules show large dipole moments that weaken the regium bond (RB) with Au and favour those through the Ag and Cu atoms, respectively.
在CCSD(T)/CBS计算水平上，对银（Ag）和铜（Cu）与不同分子XH（FH、ClH、OH、SH、HCN、HNC、HCCH、NH和PH）形成的配合物进行了理论研究，这些分子可作为氢键供体（路易斯酸）或配位键受体（路易斯碱）。还考虑了异核双原子货币金属分子（AuAg、AuCu和AgCu）。除了一些与FH形成的氢键配合物外，配位键结合的二元配合物更稳定。AuAg和AuCu分子表现出较大的偶极矩，这削弱了与Au的配位键（RB），并分别有利于通过Ag和Cu原子形成的配位键。
