Calculated 11B–13C NMR chemical shift relationship in hypercoordinate methonium and boronium ions
AUTOR(ES)
Rasul, Golam
FONTE
The National Academy of Sciences
RESUMO
The boronium-carbonium continuum was extended to include hypercoordinated protonated methanes and their boron analogs. The 11B NMR chemical shifts of the hypercoordinated hydriodo boron compounds and the 13C NMR chemical shifts of the corresponding isoelectronic and isostructural carbocations were calculated by using the GIAO-MP2 method. The data show good linear correlation between 11B and 13C NMR chemical shifts, which indicates that the same factors that determine the chemical shifts of the boron nuclei also govern the chemical shifts of carbon nuclei of these hypercoordinated hydriodo compounds.
ACESSO AO ARTIGO
http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=22583Documentos Relacionados
- Ab initio/GIAO-MP2-calculated structures and 11B-13C NMR chemical shift relationship in hypercoordinate onium-carbonium dications and isoelectronic onium-boronium cations
- Chemical indexes calculated for 8,11,13-trien-abietane diterpenoids isolated from Swartzia species
- Conformational Analysis, Experimental and GIAO-DFT 13C NMR Chemical Shift Calculation on 2’-Hydroxy-3,4,5-trimethoxy-chalcone
- NMR chemical shift imaging in three dimensions.
- 13C NMR chemical shift correlations in application of “tool of increasing electron demand” to stable long-lived carbocations: Comprehensive evaluation*
