Synthesis, Spectroscopic Characterization, DFT Calculations, and Dynamic Behavior of Mononuclear Macrocyclic Diorganotin(IV) Bis‐Dithiocarbamate Complexes

Nine mononuclear diorganotin(IV) dithiocarbamate complexes 1 – 9 with 19‐, 20‐ and 21‐membered macrocyclic structures were synthesized from dimethyl, di‐ n ‐butyl, and diphenyltin(IV) dichloride and three bis‐dithiocarbamate ligands derived from secondary bis‐amines having aromatic spacer groups. All compounds were characterized by elemental analysis, mass spectrometry, and spectroscopic methods (IR and 1 H, 13 C, and 119 Sn NMR). Additionally, quantum chemical DFT calculations were performed for the dimethyltin(IV) derivatives in order to model the molecular structures. For one compound series the NMR spectra showed a concentration‐dependent behavior in solution, which was analyzed in detail and permitted to postulate the existence of an equilibrium with the corresponding [2+2] macrocycles.