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Crystal Structure, Electronic Structure, and Temperature-Dependent Raman Spectra of Tl[Ag(CN)(2)]: Evidence for
Mohammad A. Omary1, Thomas R. Webb, Zerihun Assefa
1Department of Chemistry, University of Maine, Orono, Maine 04469, Department of Chemistry, Auburn University, Auburn, Alabama 36849, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, Tennessee 37831, and Angelo State University, San Angelo, Texas 76909.
Abstract:
The structure of thallium dicyanoargentate(I) has been determined crystallographically. The crystal structure shows an Ag-Ag distance of 3.11 Å. This is the shortest Ag-Ag distance reported for any silver dicyanide salt whose crystal structure has been determined. Raman spectra of the compound show four nu(C)(-)(N) peaks that are well-resolved in the 10-80 K temperature range. This result agrees well with group theory analysis. Extended Hückel calculations using relativistic wave functions have been carried out for two models which describe the interactions between the Ag(CN)(2)(-) ions within the crystal structure of Tl[Ag(CN)(2)]. The results of these calculations indicate the formation of potential wells at short Ag-Ag distances. The data in this study suggest the significance of ligand-unsupported silver-silver interactions (argentophilicity) in Tl[Ag(CN)(2)]. Tl-Ag interactions are determined to be insignificant in the compound. Tl[Ag(CN)(2)] crystallizes in the monoclinic space group P2(1)/c (No. 14), with a = 7.798(1) Å, b = 14.685(3) Å, c = 8.566(2) Å, beta = 91.66(2) degrees, Z = 8, R = 0.0643, and R(w) = 0.0899.
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