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Molecular orbital estimates of the structures and internal rotational barriers in 2-fluorotoluene and 2-chlorotoluene

✍ Scribed by Ted Schaefer; Rudy Sebastian; Frank E. Hruska

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 182 KB
Volume: 189
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85134-v

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✦ Synopsis

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 barrier for 2-chlorotoluene agrees with that derived from dipolar couplings in solution but is possibly smaller than the value implied by the absence of splittings in its rotational spectrum. The 6-3 lG* structures are given.

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