The structures and energies of pentaprismane and hexaprismane - an ab initio study
β Scribed by William P. Dailey
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- French
- Weight
- 216 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0040-4039
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π SIMILAR VOLUMES
## Abstract __Ab initio__ computations indicate the existence of several stable and some unstable conformers in isolated Ξ± and Ξ² glucose molecules. All of the lowerβenergy conformers exhibit a strikingly regular pattern of internal hydrogen bonding. Five such stable structures have been identified
The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo