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Conformational Preference in Isolated Neutral Cystisine

Górnicka E.

Polish Journal of Chemistry

2001

Vol. 75, nr 10

1483-1491

Two isomers (1a and 1b) of almost equal total energies were found for isolated cytisine by the semiempirical (AM1 and PM3) as well as ab initio methods (HF/6-31G*//HF/6-31G* and MP2/6-31G*//HF/6-31G*). They differ only by orientation of the hydrogen on the piperidine nitrogen. Geometrical parameters calculated at the AM1, PM3 and 6-31G* levels are close to those reported for crystal cytisine. Aromatic character of the pyridone moiety in the calculated molecules is slightly smaller than that in the experimental crystal cytisine.