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A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au)
Journal of computational chemistry, 2015-11, Vol.36 (29), p.2168-2176
Pan, Sudip
Gupta, Ashutosh
Saha, Ranajit
Merino, Gabriel
Chattaraj, Pratim K.
2015
Volltextzugriff (PDF)
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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
Quelle
Wiley-Blackwell Full Collection
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 MNg 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 NgM 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.
Sprache
Englisch
Identifikatoren
ISSN: 0192-8651
eISSN: 1096-987X
DOI: 10.1002/jcc.24190
Titel-ID: cdi_proquest_miscellaneous_1718330392
Format
–
Schlagworte
Analytical chemistry
,
Atoms & subatomic particles
,
atoms-in-molecules analysis
,
Chemical bonds
,
Chemical compounds
,
coinage metal
,
dissociation energy
,
Electrocatalysis
,
energy decomposition analysis
,
Gases
,
noble metal-noble gas bond
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