Details

Autor(en) / Beteiligte

• Pan, Sudip
• Gupta, Ashutosh
• Saha, Ranajit
• Merino, Gabriel
• Chattaraj, Pratim K.

Titel

A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au)

Ist Teil von

• Journal of computational chemistry, 2015-11, Vol.36 (29), p.2168-2176

Ort / Verlag

United States: Blackwell Publishing Ltd

Erscheinungsjahr

2015

Link zum Volltext

Quelle

Wiley Online Library Journals Frontfile Complete

Beschreibungen/Notizen

• A coupled‐cluster study is carried out to investigate the efficacy of metal(I) cyanide (MCN; M = Cu, Ag, Au) compounds to bind with noble gas (Ng) atoms. The MNg bond dissociation energy, enthalpy change, and Gibbs free energy change for the dissociation processes producing Ng and MCN are computed to assess the stability of NgMCN compounds. The Ng binding ability of MCN is then compared with the experimentally detected NgMX (X = F, Cl, Br) compounds. While CuCN and AgCN have larger Ng binding ability than those of MCl and MBr (M = Cu, Ag), AuCN shows larger efficacy toward bond formation with Ng than that of AuBr. Natural bond orbital analysis, energy decomposition analysis in conjunction with the natural orbital for chemical valence theory, and the topological analysis of the electron density are performed to understand the nature of interaction occurring in between Ng and MCN. The NgM bonds in NgMCN are found comprise an almost equal contribution from covalent and electrostatic types of interactions. The different electron density descriptors also reveal the partial covalent character in the concerned bonds. © 2015 Wiley Periodicals, Inc. Noble metal (Cu, Ag, and Au) cyanides are predicted to form stable compounds with noble gas atoms (Ar‐Rn) effectively. In some cases, they are predicted to have larger dissociation energies than those of experimentally detected noble gas bound noble metal halides.