Rivalry between Regium and Hydrogen Bonds Established within Diatomic Coinage Molecules and Lewis Acids/Bases

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

A theoretical study of the complexes formed by Ag2 and Cu2 with different molecules, XH (FH, ClH, OH2, SH2, HCN, HNC, HCCH, NH3 and PH3) 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.

Original languageEnglish
Pages (from-to)2557-2563
Number of pages7
JournalChemPhysChem
Volume21
Issue number22
DOIs
Publication statusPublished - 17 Nov 2020

Keywords

  • hydrogen bonds
  • MP2
  • non-covalent interactions
  • regium bonds
  • weak interactions

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