## Abstract Internal rotations of the methyl group in ortho‐substituted and 2,6‐disubstituted toluenes in their ground state have been investigated by means of various __ab initio__ quantum chemistry methods. Computed barriers at the Hartree‐Fock (HF) level using medium sized basis sets agreed reas
Quantum Chemistry Study of Conformational Energies and Rotational Energy Barriers in n -Alkanes
✍ Scribed by Smith, Grant D.; Jaffe, Richard L.
- Book ID
- 118015055
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 348 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0022-3654
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📜 SIMILAR VOLUMES
## Abstract All‐valence‐electron MNDO–SCF–MO calculations were carried out on perfluoro(4‐sec‐butylpyridine) in order to calculate the stable conformations of the perfluoroalkyl group and the energy barrier to rotation of this group around the C~alkyl~C~aryl~, bond. Both the AM1 and PM3 Hamiltonia
The rotatxonal energy btier in carbonyIyiide CH~OCH~ IS studied using RHF CI calculations J&pending on the sizi, of the CS and the basis set (STO-3G and 4-31G), values m the iange 13-17 kcal/molare found. At this level of calcuhtion. the rmd-point of the isomenzatzon process can be mainly described