A molecular orbital study of the barrier to internal rotation in formaldazine
โ Scribed by A. Skancke
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 465 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0022-2860
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๐ SIMILAR VOLUMES
In an effort to deduce the source of the.cttine internalrotation barrier, we have investigated the contributions of exchange energy and orthogonzlity: ti4io effects that are required by the Pauli principle. Fully ~tisymm~~~e~, ~partially antisymmctrizcd and non-anti;:?nmetrized optimized orbital pro
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