## 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
Molecular mechanics (MM3). Calculations of furan, vinyl ethers, and related compounds
β Scribed by Allinger, Norman L.; Yan, Liqun
- Book ID
- 126071961
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 943 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
## 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__ MP2/6β31G\* and/or DFT (B3LYP/6β31G\
The molecular mechanics calculations reported earlier for nitrogen heterocycles have now been extended to include the title compounds, and related molecules. It is in general possible to calculate these structures with an accuracy that compares favorably with experiment.
## Abstract Highβlevel __ab initio__ calculations have been performed on __N__βmethylβ__N__βmethyleneammonium and related compounds to obtain accurate rotational barriers, structures, and vibrational frequencies. The 6β31G\*\* basis set has been utilized at the HartreeβFock level of theory for thes
Ab initio calculations have been carried out on s-trans-Nvinylmethyleneammonium, pyridinium, and related compounds to obtain rotational barriers, structures, and vibrational frequencies. The restricted Hartree-Fock (RHF) level of theory with 6-31G\*\* basis set was used for these calculations. In ad