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\
โฆ LIBER โฆ
Experimental and theoretical study of the reactivity of primary and secondary enaminones toward diphenylketene. A comparison of AM1 and HAM/3 semiempirical methods
โ Scribed by Eberlin, Marcos N.; Takahata, Yuji; Kascheres, Concetta
- Book ID
- 126144993
- Publisher
- American Chemical Society
- Year
- 1990
- Tongue
- English
- Weight
- 715 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0022-3263
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## Abstract Significant linear correlations were observed between AM1โderived adiabatic, but not vertical, ionization potentials and the log of ferricyanideโmediated oxidation of 3โsubstitutedโ1โmethylโ1,4โdihydropyridines. This result is consistent with a rateโdetermining electron loss in the reac