R. Dobosz, R. Gawinecki, Agnieszka Kanabaj
Jun 15, 2010
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0
Influential Citations
4
Citations
Journal
Journal of Molecular Structure-theochem
Abstract
Abstract DFT calculations show that 1-(pyridin-2-yl)-5-(quinolin-2-yl)pentane-2,4-dione tautomeric form is unstable. On the other hand, transfer of two methylene protons to the carbonyl oxygen (resulting in the formation of the enol) and to the quinoline nitrogen atoms (resulting in the formation of enaminone) seemed to proceed spontaneously. HOMA and NICS(1) parameters were used to follow the changes in aromaticity of the (quasi)rings in the tautomeric forms considered.