Theoretical study pyridine-substituted α-diketones

Equilibrium geometry configurations of the series of pyridine-substituted alpha-diketones are calculated by DFT (B3LYP/6-311G + + method. The scanning of the potential energy surface of rotation around the CO-CO bond for all compounds has been performed. It was shown that all molecules have two almost equivalent local minima close to the anti-conformations of the system. The anti-conformation corresponds to the barrier between local minima. The natural bond orbital analysis (NBO) is used to characterize the electronic structure of the compounds. The energy of the bond between the carbonyl group in these alpha-diketones in accordance with the homolitic bond cleavage has been estimated. (C) 2004 Elsevier B.V. All rights reserved.