Journal of the American Chemical Society, Vol.119, No.34, 8035-8042, 1997
O-17 and C-13 NMR ab initio IGLO GIAO-MP2 study of oxonium and carboxonium ions (dications) and comparison with experimental data
A series of oxonium and carboxonium ions and their corresponding protonated dications were investigated by ab initio/IGLO/GIAO-MP2 methods. The calculated O-17 and C-13 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 O-17 and C-13 NMR chemical shifts were also studied.