Study of the Homoconjugation Energies of 4 - Substituted Pyridine N - Oxides
نویسنده
چکیده
H om oconjugation energies in vacuo have been calculated for pyridine N -oxide (PyO) and its 4-methyl(4 PicO) and 4-nitro(4-N O :PyO) de rivatives with the use o f the C N D O /2 m ethod. C om parison with the experim ental hom oconjuga tion constants in some aprotic solvents reveals the opposite order o f the stability o f hom ocom plexes than could be expected based on the calculated hom oconjugation energies. This form al inconsist ency can be explained in term s o f the solvation effect.
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