A molecular mechanics (MM3) study of fluorinated hydrocarbons
โ Scribed by K.-H. Chen; G.A. Walker; N.L. Allinger
- Book ID
- 114143634
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 168 KB
- Volume
- 490
- Category
- Article
- ISSN
- 0166-1280
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๐ SIMILAR VOLUMES
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.
## 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
## Abstract The MM3 molecular mechanics program calculates a fair representation of vibrational frequencies for molecules. To make this information more useful, a qualitative intensity calculation has been added, as is described herein. Because each bond in the molecule is assigned a dipole moment,