The Electric Field Gradient of 111Ag in Macrocyclic Crown Thioethers

Time differential perturbed angular correlation experiments and ab-initio density functional theory calculation were used to determine the electric field gradients of the metal centres of the macrocyclic crown thioethers Ag(15S5)BF₄], Ag(18S6-CH₂OH)CF₃SO₃], Ag(18S6)⁺, Ag(19S6-OH)Tosylat] and Ag(20S6-OH)CF₃SO₃]. The density functional theory calculations have been performed with the Amsterdam Density Functional code ADF. A “fingerprint system” is introduced, which allows to assign electric field gradients to certain Ag coordinations in these crown thioether complexes.