Study of the interconversion of the isomers of 14-annulene by the AM1 method
β Scribed by J.M. Hernando; J.J. Quirante; F. Enriquez
- Book ID
- 113257086
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 446 KB
- Volume
- 204
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
VariabZe temperature 'h' nmr spectrometry has shown that the Tmstable" isomer of monoclehydroC14lanmlene possesses the symmetrical di-trans configuration I or 2, and the %tubZe" isomer (the precursor of C14lannulenel possesses the tri-e configuration 2. 15.2 Hz, J5 4 = J12 l3 12.0 Hz, H-5, H-12). I
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\