The absolute configuration of isoancistrocladine and 'isohamatine' by quantum chemical CD-calculations

Authors
Fleischhauer, J Koslowski, A Repges, C Gulden, KP Bringmann, G
Citation
J. Fleischhauer et al., The absolute configuration of isoancistrocladine and 'isohamatine' by quantum chemical CD-calculations, Z NATURFO A, 53(12), 1998, pp. 993-996
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
ISSN journal
09320784 → ACNP
Volume
53
Issue
12
Year of publication
1998
Pages
993 - 996
Database
ISI
SICI code
0932-0784(199812)53:12<993:TACOIA>2.0.ZU;2-#
Abstract
The absolute configuration of the naphthylisoquinolines isoancistrocladine and isohamatine at the biaryl axis was determined by comparing the measured and the calculated CD spectra. In order to calculate these spectra we used the CNDO/S method in combinatio n with a Boltzmann weighting of conformers with different dihedral angles a t the biaryl axis. The Boltzmann factors were obtained with the AM1 method.