Abstract
Dynamic 1H NMR spectroscopy has been used to determine the C–N rotational barrier of 6-[(dimethylamino)methylene]1,3-dimethylaminouracil in 1,1,2,2-tetrachloroethane- d 2. Theoretical calculations show that the origin of this barrier lies in the formation of partial C–N double bond in the ground state. The computed barrier (19.8 kcal/mol) is in excellent agreement with the observed value (18.97 kcal/mol). The uracil ring is found to have no effect on the barrier.
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