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Rivalry between Regium and Hydrogen Bonds Established within Diatomic Coinage Molecules and Lewis Acids/Bases
Author(s) -
SánchezSanz Goar,
Trujillo Cristina,
Alkorta Ibon,
Elguero José
Publication year - 2020
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000704
Subject(s) - chemistry , heteronuclear molecule , diatomic molecule , lewis acids and bases , hydrogen bond , molecule , crystallography , computational chemistry , organic chemistry , catalysis
A theoretical study of the complexes formed by Ag 2 and Cu 2 with different molecules, XH (FH, ClH, OH 2 , SH 2 , HCN, HNC, HCCH, NH 3 and PH 3 ) 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.