Molecular orbital studies of conformers and the barrier to internal rotation in 1,3-butadiene
โ Scribed by P.N. Skancke; James E. Boggs
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 474 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0022-2860
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The internal rotational barriers in 2-fluorotoluene and 2-chlorotoluene are computed with the ab initio basis sets, 6-3 1 G and 6-3lG\*, as well as by single-point MP2//6-3 1G' calculations. For the fluoro derivative, good agreement with the barrier from rotational spectra is obtained. The computed