Ab initio/GIAO-MP2-calculated structures and 11B-13C NMR chemical shift relationship in hypercoordinate onium-carbonium dications and isoelectronic onium-boronium cations

摘要

The boronium–carbonium ion continuum was extended to include hypercoordinated onium-carbonium dications and the isoelectronic onium-boronium cation analogs. Structures and 13C and 11B NMR chemical shifts of the onium-carbonium dications and the corresponding isoelectronic and isostructural onium-boronium cations were calculated with the ab initio/GIAO-MP2 method. The data show a good linear correlation between 11B and 13C NMR chemical shifts, indicating that the same factors that determine the chemical shifts of the boron nuclei also govern the chemical shifts of carbon nuclei of these hypercoordinated onium ions and dications.