Molecular Mechanics Studies (MM3) on the Conformations of Some Derivatives of Triptycene
โ Scribed by Sakakibara, Kazuhisa; Allinger, Norman L.
- Book ID
- 126004681
- Publisher
- American Chemical Society
- Year
- 1995
- Tongue
- English
- Weight
- 812 KB
- Volume
- 60
- Category
- Article
- ISSN
- 0022-3263
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๐ SIMILAR VOLUMES
Based on results of electron diffraction, gas phase infrared spectroscopy (IR), and MP2/6-31+ G" ab initio calculations, a set of molecular mechanics (MM3) parameters was developed for molecules containing the N(sp3)-O(sp3) moiety. Using this set of parameters, MM3 is able to reproduce structures (b
The MM3 force field has been extended to permit the treatment of organogermanes. The vibrational spectra, molecular structures, moments of inertia, dipole moments and conformational energies of 21 compounds were studied. The available experimental data are mostly well reproduced.