1. 1.L. J. Andrews, Chem. Rev. 1954, 54, 713-776. 2.R. E. Rundle, J. H. Goring, J. Am. Chem. Soc. 1950, 72, 5337. 3.M. B.Dines, J. Organomet. Chem. 1974, 67, C55-58. 4.G. W. Hunt, T. C. Lee, E. L. Amma, Inorg. Nucl. Chem. Lett. 1974, 10, 909-913. 5.M. Linder, A. Hohener, and R.R. Ernst, J. Magn. Reson. 1979, 35, 379-386. 6.H. Strub, A. J. Beeler, D. M. Grant, J. Michl, P. W. Cutts, and K. W. Zilm, J. Am. Chem. Soc., 1983, 105, 3333-3334. 7.A. Pines, M. G. Gibby, J. S. Waugh, Chem. Phys. Lett., 1972, 15, 373-376. A 109 Ag and 13 C NMR and Quantum Chemical Study of Solid Organosilver Complexes Xiaolong Liu* and Glenn H. Penner Department of Chemistry, University of Guelph, Guelph, Ontario N1G 2W1 3. Discussion 3. Discussion We would like to thank NSERC for funding Charge –transfer complexes, their stabilities, spectra and electronic structures have been of considerable theoretical and experimental interest. 1 Until now, no solid state NMR of Ag (I) complexes with benzene derivatives have been reported. 1. Introduction 2. Experimental 2. Experimental Crystals of the Ag (I) complexes with benzene derivatives are obtained by dissolving anhydrous silver salt in liquid benzene and allowing the benzene to evaporate slowly. 2-4 Figure 1: Structure of [Ag (benzene) ] n chains in a crystal of [Ag(C 6 H 6 )]ClO 4 2 4. References Figure 2: (a) 13 C Solid State NMR spectrum of [Ag(C 6 H 6 )]ClO 4 ; (b) The simulated 13 C MAS NMR spectrum. Figure 3: (a) 109 Ag Solid State NMR spectrum of [Ag(C 6 H 6 )]ClO 4 ; (b) The simulated 109 Ag MAS NMR spectrum. Figure 5: (a) 13 C Solid State NMR spectrum of [Ag(CF 3 SO 3 )] 2 (C 6 H 6 ); (b) The simulated 13 C MAS NMR spectrum. Figure 6: (a) 109 Ag Solid State NMR spectrum of [Ag(CF 3 SO 3 )] 2 (C 6 H 6 ); (b) The simulated 109 Ag MAS NMR spectrum. Figure 7: Coordination of on silver atoms in [Ag(CF 3 COO)] 2 (C 6 H 6 ) 4 Figure 4: Coordination of silver atoms in [Ag(CF 3 SO 3 )] 2 (C 6 H 6 ) 3 Figure 8: (a) 13 C Solid State NMR Spectrum of [Ag(CF 3 COO)] 2 (C 6 H 6 ) ; (b) The simulated 13 C MAS NMR spectrum. Figure 9: (a) 109 Ag Solid State NMR spectrum of [Ag(CF 3 COO)] 2 (C 6 H 6 ) ; (b) The simulated 109 Ag MAS NMR spectrum. (b) (a) (b) (a) (b) (a) (b) (a) (b) (a) (b) δ 11 (ppm)δ 22 (ppm)δ 33 (ppm)δ iso (ppm)Ω (ppm) κ 13 C 196 184 3 127.7 193 0.876 109 Ag 470 344 -240 191 710 0.645 Table 1:The parameters of simulated spectra Table 1:The parameters of simulated spectra δ 11 (ppm)δ 22 (ppm)δ 33 (ppm)δ iso (ppm)Ω (ppm) κ 13 C 193 180 8 127 185 0.859 194 166 16 125 178 0.685 109 Ag 210 106 -190 42 400 0.480 150 -70 -250 -56.7 400 -0.100 δ 11 (ppm)δ 22 (ppm)δ 33 (ppm)δ iso (ppm)Ω (ppm) κ 13 C 202 180 0 127 202 0.782 199 166 4 123 195 0.662 109 Ag 630 596 -32 398 662 0.897 440 250 -130 186.7 570 0.333 Table 2:The parameters of simulated spectra Table 2:The parameters of simulated spectra Table 3:The parameters of simulated spectra Table 3:The parameters of simulated spectra I) II)III) 1.The 109 Ag spectra are consistent with 13 C spectra; 2.The 13 C isotropic chemical shifts of Ag (I) complexes and benzene derivatives are same or very close, which means that the interaction between carbon and silver is not strong; 3.In all cases the benzene ring is rapidly rotating. We can compare our results for the coordination compounds with those for pure solid benzene (Table 4). Table 4: The Chemical shifts parameters of benzene Table 4: The Chemical shifts parameters of benzene CompoundTemp.(K)δ 11 δ 22 δ 33 δ iso ΩκRef. Benzene (C6H6) 1421714111202190.2965 2023414691302250.2186 223192 121321801.0007