## Abstract AM1 calculations show that taspine has the three energyβminima along the rotationβlike 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 enantiomer
Electronic structure of organobismuth compounds: effective core potential and semiempirical calculations
β Scribed by Lohr, Lawrence L.; Ashe, Arthur J.
- Book ID
- 127229826
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 471 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0276-7333
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## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
## 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