The electronic structure of the sydnone ring has been calculated from an w-HMO technique. Several new parameters for the calculation have been derived, in conjunction with previously used parameters. Charge densities derived have yielded accurate calculations of dipole moments. Energy levels have yi
โฆ LIBER โฆ
Molecular orbital calculation of the electronic structure of borane carbonyl
โ Scribed by Kato, Shigeko; Fujimoto, Hiroshi; Yamabe, Shinichi; Fukui, Kenichi
- Book ID
- 126068318
- Publisher
- American Chemical Society
- Year
- 1974
- Tongue
- English
- Weight
- 616 KB
- Volume
- 96
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
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## 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