Dual bonding between H2O/H2S and AgCl/CuCl: Cu/Ag bond, sister bond to Au bond.
J Phys Chem A
; 117(42): 10944-50, 2013 Oct 24.
Article
em En
| MEDLINE
| ID: mdl-24070212
ABSTRACT
Recently, Legon et al. reported the first generation and characterization of H2O/H2S···AgCl complexes by rotational spectroscopy and proposed whether there is a silver bond analogous to the more familiar hydrogen and halogen bonds. In this study, a theoretical investigation was performed to answer this question and to deepen the nature of intermolecular interactions for H2O/H2S···M-Cl (M = Cu, Ag, and Au) complexes. NBO analyses reveal that two types of delocalization interactions coexist in these complexes. Apart from the expected σ-donation interaction, the hyperconjugation interaction between H2O/H2S and M-Cl also takes part in the bonding. On the basis of such a dual-bonding mechanism, one class of bond, termed Cu/Ag bond, was defined in this study. In addition, the topological properties at a bond critical point, binding energies, and stretching frequency shifts studied here support that Cu/Ag bond is a sister bond to Au bond put forward previously by Sadlej et al. The Cu/Ag/Au bond is partially covalent and partially electrostatic in nature. Finally, the dual-bonding mechanism of Cu/Ag/Au bond was further discussed. This dual-bonding scheme may be considered a new synergistic bonding model for coordination compounds.
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1
Base de dados:
MEDLINE
Assunto principal:
Água
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Compostos de Prata
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Cobre
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Complexos de Coordenação
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Sulfeto de Hidrogênio
Idioma:
En
Ano de publicação:
2013
Tipo de documento:
Article