Ground state conformations and excited state reactivities of tetrahydro- 1,4-naphthoquinones in the solid state
β Scribed by A.A. Dzakpasu; J.R. Scheffer
- Publisher
- Elsevier Science
- Year
- 1978
- Weight
- 92 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0047-2670
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## Abstract The solidβstate and solution conformations of (+)βchelidonine (1), a biologically active alkaloid, were determined by Xβray diffraction and ^1^HβNMR spectroscopy, XβRay diffraction analysis revealed a conformer with B/C β__anti__βtypeβ __cis__ conjunction, a halfβchair of ring B, and a
Molecular orbital calculations of the extended Hiickel type have been used to study the conformations of glycyl and alanyl residues in ground and excited states. The ground-state surfaces show features similar to those obtained with the standard calculational methods in which the total energy is par