The MM3 force field has been extended to include the nitriles and alkynes. Structures, heats of formation, dipole moments and conformational equilibria for aliphatic nitriles and alkynes compounds are fitted to within experimental error. The vibrational spectra for aliphatic nitriles and alkynes wer
Molecular mechanics calculations (MM2) on aliphatic nitriles
โ Scribed by E. Goldstein; N.L. Allinger
- Book ID
- 113256746
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 591 KB
- Volume
- 188
- Category
- Article
- ISSN
- 0166-1280
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## Abstract The structures of several sulfones, including dimethyl sulfone, methyl ethyl sulfone, methyl vinyl sulfone, and diphenyl sulfone, have been fit with the MM3 force field to existing experimental data from electron diffraction and microwave spectroscopy. The vibrational spectra have also
The MM2 and MM3 force fields have been extended to cover this class of compounds. Structures, vibrational spectra, and other data for 13 compounds were examined and can be reproduced satisfactorily by MM3. Except for the spectra, the other data can be reproduced somewhat less well by MM2. by John Wi