The conformational potential energy surface as a function of the two internal torsion angles in C-nitrosomethanol has been obtained using the semiempirical AM1 method. Optimized geometries are reported for the local minima on this surface and also for the corresponding points on the HF/6-31G, 6-31G\
A theoretical study of the reaction of methane with methyl radical using several different ab initio and semiempirical methods
β Scribed by Rayez-Meaume, M. T.; Dannenberg, J. J.; Whitten, J. L.
- Book ID
- 111973057
- Publisher
- American Chemical Society
- Year
- 1978
- Tongue
- English
- Weight
- 382 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
The activation energy and optimized transition-state geometry for the abstraction of a hydrogen atom from methane by methyl radical have been calculated by the semiempirical methods MIND0/3 and MNDo. These results are compared with other semiempirical and ab initio results. The MINDO/3 method, based
In this study, we describe the results of ab initio (HF and MP2) and MNDO-PM3 calculations on the model reactions of unstabilized (Me 3 Pβ«Χ‘β¬CH-CH 3 ), semistabilized (Me 3 Pβ«Χ‘β¬CH-CΟ΅CH), and stabilized (Me 3 Pβ«Χ‘β¬CH-CΟ΅N) ylides with acetaldehyde to form their respective Z and E olefins and trimethylph