¹⁷O and ¹³C NMR/<i>ab Initio</i>/IGLO/GIAO-MP2 Study of Oxonium and Carboxonium Ions (Dications) and Comparison with Experimental Data¹

Abstract

A series of oxonium and carboxonium ions and their corresponding protonated dications were investigated by ab initio /IGLO/GIAO-MP2 methods. The calculated 17 O and 13 C NMR chemical shifts were compared with the solution phase experimental data for the monocations. The structures and energies of a number of oxonium and carboxonium dications and the effect of diprotonation on the 17 O and 13 C NMR chemical shifts were also studied.