Abstract
The effect of alkali and alkaline earth salts on the barriers to internal rotation about the CNR 2 (R = H, CH 3) bonds in N,N-dimethylbiuret has been studied by means of 1H n.m.r. line shape and analysis. The 1:1 complexes of the ligand with the ions of Li, Na, K, Be, Mg and Ca have been investigated by ab initio MOSCF calculations with minimal GLO basis sets. The changes of the activation energies for the rotational barriers, the influence of methyl N-substitution on complex stability, and the geometry of the complexes are discussed on the basis of the theoretical results.
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