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Molecular Pharmacology, Vol 11, 667-670, Copyright © 1975 by the American Society for Pharmacology and Experimental Therapeutics

Clonidine Base: Evidence for Conjugation of Both Ring Systems

C. M. MEERMAN-VAN BENTHEM 1, K. VAN DER MEER 1, J. J. C. MULDER 1, P. B. M. W. M. TIMMERMANS 2, and P. A. VAN ZWIETEN 2

1 Department of Theoretical Organic Chemistry, University of Leiden, Leiden, The Netherlands
2 Department of Pharmacotherapy, University of Amsterdam, Plantage Muidergracht 24, Amsterdam, The Netherlands

Complete neglect of differential overlap (CNDO/2) calculations were performed for clonidine base. For the ground state geometry the C-N and C=N distances of the ring junction proved to be 1.397 and 1.319 Å, respectively. For the angle C-N=C a value of 111.5° was calculated. For the angle between both rings we found a value of about 34°, indicating a nonperpendicular structure for this molecule.

Note:
ACKNOWLEDGMENTS We thank the Central Computing Institute of the University of Leiden for a grant of computer time. Dr. J. Lugtenburg is thanked for valuable discussions.

Submitted on November 4, 1974






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