@article{922de8592108407f8ccdb27f7eea0b21,
title = "Rivalry between Regium and Hydrogen Bonds Established within Diatomic Coinage Molecules and Lewis Acids/Bases",
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.",
keywords = "hydrogen bonds, MP2, non-covalent interactions, regium bonds, weak interactions",
author = "Goar S{\'a}nchez-Sanz and Cristina Trujillo and Ibon Alkorta and Jos{\'e} Elguero",
note = "Funding Information: The research was financially supported by the Spanish Ministerio de Ciencia, Innovaci{\'o}n y Universidades (Projects PGC2018‐094644‐B‐C2) and Direcci{\'o}n General de Investigaci{\'o}n e Innovaci{\'o}n de la Comunidad de Madrid (PS2018/EMT‐4329 AIRTEC‐CM). This research was funded by Science Foundation of Ireland (SFI), grant number 18/SIRG/5517. Thanks are also given to the CTI (CSIC) and the Irish Centre for High‐End Computing for their continued computational support. Funding Information: The research was financially supported by the Spanish Ministerio de Ciencia, Innovaci?n y Universidades (Projects PGC2018-094644-B-C2) and Direcci?n General de Investigaci?n e Innovaci?n de la Comunidad de Madrid (PS2018/EMT-4329 AIRTEC-CM). This research was funded by Science Foundation of Ireland (SFI), grant number 18/SIRG/5517. Thanks are also given to the CTI (CSIC) and the Irish Centre for High-End Computing for their continued computational support. Publisher Copyright: {\textcopyright} 2020 Wiley-VCH GmbH",
year = "2020",
month = nov,
day = "17",
doi = "10.1002/cphc.202000704",
language = "English",
volume = "21",
pages = "2557--2563",
journal = "ChemPhysChem",
issn = "1439-4235",
publisher = "John Wiley & Sons Ltd",
number = "22",
}