Binding energies of the silver ion to alcohols and amides : A theoretical and experimental study

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Vladimir Romanov
  • Udo H. Verkerk
  • Houssain El Aribi
  • Alan C. Hopkinson
  • K. W. Michael Siu

Detail(s)

Original languageEnglish
Pages (from-to)10912-10920
Journal / PublicationJournal of Physical Chemistry A
Volume112
Issue number43
Publication statusPublished - 30 Oct 2008
Externally publishedYes

Abstract

The silver ion binding energies to alcohols (methanol, ethanol, n-propanol, i-propanol, and n-butanol) and to amides (acetamide, N-methylacetamide, N,N-dimethylacetamide, formamide, N-methylformamide, and N,N-dimethylformamide) have been calculated using density functional theory (DFT) and measured using the threshold collision-induced dissociation (TCID) method. For DFT, the combined basis sets of ECP28MWB for silver and 6-311++G(2df,2pd) for the other atoms were found to be optimal using a series of test calculations on Ag + binding to methanol and to formamide. In addition, the Ag+ binding energies of all ligands were evaluated with nine functionals after full geometric optimizations. TCID binding energies were measured using a triple quadrupole mass spectrometer. Reasonable to good agreements were obtained between the calculated and experimental silver(I) binding energies. Ligation of Ag+ to the alcohols was primarily via the oxygen, although n-propanol and n-butanol exhibited additional, bidentate coordination via the C-H hydrogens. By contrast, silver(I) binding to the amides was all monodentate via the carbonyl oxygen. There appears to be strong correlations between the binding energies and the polarizabilities of the ligands. © 2008 American Chemical Society.

Citation Format(s)

Binding energies of the silver ion to alcohols and amides : A theoretical and experimental study. / Romanov, Vladimir; Siu, Chi-Kit; Verkerk, Udo H. et al.

In: Journal of Physical Chemistry A, Vol. 112, No. 43, 30.10.2008, p. 10912-10920.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review