Rotational barriers from semiempirical molecular orbital calculations
โ Scribed by William C. Herndon; Jerold Feuer; Lowell H. Hall
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- French
- Weight
- 242 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0040-4039
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๐ SIMILAR VOLUMES
## 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
## Abstract Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C~2~H. The best total energies obtained for these geometries were โ78.170692 a.u. and โ78.170674 a.u. respectively, corresponding to a barri