Abstract
AM1 calculations show that taspine has the three energy-minima along the rotation-like nuclear displacement of the dimethylaminoethyl group. They correspond to two enantiomeric structures and a Cs structure, which have nearly equal energies. The energy barrier between the enantiomeric structures and the Cs structure is calculated to be about 1 kcal/mol. The small barrier readily causes an intramolecular interconversion of the two enantiomers through the Cs structure and thus results in the optical inactivity of taspine. CNDO/S calculations show that the electronic spectra of the enantiomer and the Cs structure are quite similar. These calculated spectra are in good agreement with the observed electronic spectra.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.