The conformational preferences of 12 molecular substructures in the crystalline state have been determined and compared with those predicted for relevant model compounds by ab initio molecular orbital calculations. Least-squares regression shows that there is a statistically significant correlation
A Comparison of the ab Initio Calculated and Experimental Conformational Energies of Alkylcyclohexanes
β Scribed by Kasner, Marc L.; Freeman, Fillmore; Tsegai, Zufan M.; Hehre, Warren J.
- Book ID
- 120483302
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 214 KB
- Volume
- 77
- Category
- Article
- ISSN
- 0021-9584
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The structures and relative energies for the basic conformations of silacyclohexane 1 have been calculated using HF, RI-MP2, RI-DFT and MM3 methods. All methods predict the chair form to be the dominant conformation and all of them predict structures which are in good agreement with experimental dat