Abstract
Structures and 13C and 15N NMR chemical shifts of mono- and diprotonated guanidine, urea, and thiourea were studied by the ab initio/GIAO-SCF, GIAO-MP2, and GIAO-CCSD(T) methods. Calculated 15N NMR chemical shifts by these methods correlate very well with the experimental data. Also the calculated 13C NMR chemical shifts of the ions agree well with the available experimental values. Possible solvent effects on the 15N NMR chemical shifts in superacid media are also discussed. Structures and 15N and 13C NMR chemical shifts of yet experimentally unknown triprotonated guanidine, urea, and thiourea trications were also calculated.
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