## Abstract Parameters have been derived so as to enable the inclusion of deuterium in the MM2 molecular mechanics force field. Several compounds were studied and the results are compared with experiment. The results are never qualitatively wrong, but the accuracy ranges from excellent to only fair
Molecular mechanics (MM2) calculations on organo selenium and tellurium compounds
โ Scribed by Norman L. Allinger; James A. Allinger; L.Q. Yan
- Book ID
- 113256927
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 349 KB
- Volume
- 201
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
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## Abstract The MM3 force field has been extended to include azoxy compounds and also the related amine oxides, both aliphatic and aromatic. The structures of nine molecules were all well fit. The heats of formation for the aliphatic compounds were also well fit, and the vibrational spectra of eigh
## Abstract The MM3 force field has been extended to deal with the lithium amide molecules that are widely used as efficient catalysts for stereoselective asymmetric synthesis. The MM3 force field parameters have been determined on the basis of the __ab initio__ MP2/6โ31G\* and/or DFT (B3LYP/6โ31G\