## Abstract The molecular structure of ellagic acid has been optimized by using PM3 semiempirical MO method. Ellagic acid has been calculated to be planar with the molecular symmetry of __C__~2h~. The lactone carbonyl groups are not tilted from the molecular plane. CNDO/S MO method has been used to
Synthesis of bipyridine-linked dimers of azanonaborane: electronic absorption and molecular-orbital calculations
β Scribed by Mohamed E. El-Zaria; Tobias Borrmann; Detlef Gabel
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 155 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0268-2605
- DOI
- 10.1002/aoc.434
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The electronic absorption spectra of m-and p-chloro, m-and p-nitro-Nsulfinylanilines were investigated using different solvents. The spectral behavior indicates Ε½ . the planarity of the studied molecules and that the sulfinylamino NSO group acts as an electron acceptor. All the observed bands in the
## Abstract Ab initio calculations on the conformations of several electronβrich and electronβpoor alkenes 2, 8β15 were performed up to the MP2/6β31G^\*^/RHF/6β31G^\*^ level. It was proven that allylic 1,3βstrain can be traced back to steric interactions between the allylic center and the (Z) subst