## 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\
Molecular mechanics calculations (MM3) on silanes
โ Scribed by Kuohsiang Chen; Norman L. Allinger
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 165 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0894-3230
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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
The boronic acid functional group has been incorporated into various biologically important compounds. In order to study this class of compounds better with molecular mechanics, five alkyl-and arylboronic acids were calculated using ab initio methods (Spartan) at the RHF/6-31G \* level. MM3 force fi
Ab initio calculations at both the Hartree-Fock and M~ller-Plesset (MP2) levels of theory utilizing various basis sets were carried out on propargyl alcohol and its derivatives. The results of these calculations were used in conjunction with available experimental data in the formulation of an MM3 f
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.