Molecular Mechanics (MM4) Study of Fluorinated Hydrocarbons
โ Scribed by Chen, Kuo-Hsiang; Lii, Jenn-Huei; Walker, Gerald A.; Xie, Yaoming; Schaefer, Henry F.; Allinger, Norman L.
- Book ID
- 121378739
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 643 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
## Abstract The MM4 force field has been extended to include aliphatic amines. About 20 amines have been examined to obtain a set of useful molecular mechanics parameters for this class. The vibrational spectra of seven amines (172 frequencies) calculated by MM4 have an overall rms error of 27 cm^โ
The MM4 force field has been extended to the title class of compounds. The vibrational spectra, structures, conformational equilibria, and heats of formation have been studied for 47 conformers of 29 compounds. In general, the properties may be calculated with accuracy that is competitive with that
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.