Abstract
Detailed quantum chemical calculations for a series alkyl- and nonalkyl-derivatives were performed continuing a systematic study of N-substituted piperidines. Three groups have been proposed to sort out the compounds distinguishing from each other by preference of the substituent’s position: (a) adopting exclusively equatorial position (alkylpiperidines); (b) with no exceptional priority of any of the conformers; (c) a peculiar group for which the terms ‘equatorial and axial’ are not applicable – the nitrogen bond configuration is planar or nearly planar (formyl, carbonyl, etc.). Geometry, pathways and barriers for nitrogen and ring inversions were calculated. Most of the MP2 calculations predict higher axial form contribution as compared with those by DFT-B3LYP.
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