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Nuclear magnetic resonance and molecular orbital study of some cocaine analogues

✍ Scribed by Anu J. Airaksinen; Kari A. Tuppurainen; Simo E. Lötjönen; Matthias Niemitz; Meixiang Yu; Jouko J. Vepsäläinen; Reino Laatikainen; Jukka Hiltunen; Kim A. Bergström

Publisher
Elsevier Science
Year
1999
Tongue
French
Weight
566 KB
Volume
55
Category
Article
ISSN
0040-4020

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✦ Synopsis

IH NMR spectra of (-)-cocaine and some of its derivatives were analysed and the spectral parameters were used for conformational analysis of the compounds in conjunction with theoretical HF/6-31G*, MMP2, AMI and molecular dynamics calculations. Comparison of the experimental and theoretical data reveals that the compounds are predominantly in a rigid chair conformation, which is rather similar for all compounds. No large differences were found in the dynamical behaviour of the molecules. The performance of the Haasnoot and Altona equations is discussed.

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