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Molecular orbital studies of conformers and the barrier to internal rotation in 1,3-butadiene

โœ 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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๐Ÿ“œ SIMILAR VOLUMES


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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