Molecular orbital theory shows that the conformation of, and barriers to rotation in, radical ions of biphenyl derivatives are greatly different from those of the neutral compounds. The results are consistent with the ESR results on the cation radicals of some substituted biphenyis.
Barriers to internal rotation in propane
β Scribed by James R. Hoyland
- Publisher
- Elsevier Science
- Year
- 1967
- Tongue
- English
- Weight
- 176 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Receivzj i August 1967
Ab initio calculations of barriers to internal rotation in propane are carried out by a bond orbital approach. The results are in fair agreement with experiment and indicate that the rotation of the two methyl groups is not independent.
π SIMILAR VOLUMES
All electrons SCF-LCAO-MO computation for the barrier to internal rotation in allene is presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data. In this work we report an all electron computation of the potential b
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