NMR spectroscopic studies of some fused thiazoloazinium ring system containing bridgehead-nitrogen atom

Abstract

Several fused thiazoloazinium salts have been prepared and fully characterized by using modern NMR techniques as NOE experiments and two-dimensional heterocorrelation (g-HSQC and g-HMBC) measurements. Basic molecular parameters like atomic charges and bond orders have been determined by ab initio and DFT calculations in order to rationalize the site selectivity of reactions of these salts with nucleophiles. Satisfactory correlation has been found between these parameters and the experimentally measured 13C NMR chemical shifts.