Hydrated copper and gold monovalent cations: Ab initio study

Abstract

Hydrogen-bond assisted enormous broadening of infrared spectra of phenol-water cationic cluster: An ab initio mixed quantum-classical study J. Chem. Phys. 126, 074304 (2007) To understand the hydration phenomena of noble transition metals, we investigated the structures, hydration energies, electronic properties, and spectra of the Cu + ͑H 3 O͒ 1-6 and Au + ͑H 2 O͒ 1-6 clusters using ab initio calculations. The coordination numbers of these clusters are found to be only two, which is highly contrasted to those of Ag + ͑H 2 O͒ n ͑which have the coordination numbers of 3-4͒ as well as the hydrated alkali metal ions ͑which have the coordination numbers of ϳ6͒. For the possible identification of their interesting hydration structures, we predict their IR spectra for the OH stretch modes.

Theory meets experiment: Gas-phase chemistry of coinage metals

“…1) [27] and as confirmed by several subsequent computational studies [25,[28][29][30][31][32][33]. This deviation is essentially caused by relativistic effects of gold which increase the covalent character of the bonding as reflected by the significant charge transfer (see Fig.…”

“…The same study revealed, however, that density functional theory prefers a coordination numbers of only 2 for all Ag(H 2 O) n + complexes studied in that work (n = 1-6). Irrespective of the theoretical method used, the coordination number 2 is strongly preferred in Cu(H 2 O) n + and Au(H 2 O) n + (n = 1-6) [32], which is fully confirmed by a recent study of Au(H 2 O) n + (n = 1-10) by Khanna and co-workers [33]. Thus, unlike other main-group and transition metals, copper and gold show a strongly directed bonding to two water ligands to which additional ligands are attached in the outer sphere.…”

High-order Cu(II) chloro-complexes in LiCl brines: Insights from density function theory and molecular dynamics

“…The hybrid DFT method, Becke's three-parameter exchange potential and Lee-Yang-Parr correlation functional (B3LYP) (Becke, 1993), for calculating the hydration of alkali mental halides and [CuCl x -(H 2 O) n ] 2Àx (x = 0-4) clusters, has shown a reasonable success (Lee et al, 2005;Olleta et al, 2006Olleta et al, , 2007Xia et al, 2009Xia et al, , 2010Xu et al, 2014;Yi et al, 2009Yi et al, , 2011 (Oolg et al, 1987) (RECPs), added a set of two f and one g polarization functions, used for Cu (jointly abbreviated here as aVDZ). 50% basis set superposition error (BSSE) correction was done (Kim et al, 2000).…”

Theoretical study on structures and vibrational spectra of M+(H2O)Ar (M = Cu, Ag, Au)

“…In particular, gas-phase metal ion complexes provide convenient model systems to investigate metal-ligand bonding, metal ion solvation, and metal surface-adsorbate interactions [3][4][5][6][7]. Therefore, there has been a great deal of experimental and theoretical investigations on this subject over the past few decades.…”