Molecular mechanics (MM3) study of organogermanes
โ Scribed by Kuo-Hsiang Chen; Norman L. Allinger
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 117 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0894-3230
No coin nor oath required. For personal study only.
โฆ Synopsis
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.
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 physical properties of a diverse group of 12 oxocarbenium ions have been studied with ab initio calculations at the MP2/6-31+G \* level of theory. Based on theoretically derived properties such as molecular equilibrium geometry, dipole moment, and vibrational frequencies, a molecular mechanics (
## 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,
## 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\
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