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Ab Initio and Molecular Mechanics Calculations on the Inversion of Cs to C2 Conformations of 1,3-Cycloheptadiene

✍ Scribed by Nevins, Neysa; Stewart, Eugene L.; Allinger, Norman L.; Bowen, J. Phillip


Book ID
126555562
Publisher
American Chemical Society
Year
1994
Tongue
English
Weight
600 KB
Volume
98
Category
Article
ISSN
0022-3654

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A Conformational Study on Silacyclohexan
✍ Ingvar Arnason; Gudjon K. Thorarinsson; Eberhard Matern πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 German βš– 545 KB

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