T. Schaefer, R. Sebastian, F. Hruska
Feb 7, 1992
Citations
0
Influential Citations
5
Citations
Journal
Chemical Physics Letters
Abstract
Abstract The internal rotational barriers in 2-fluorotoluene and 2-chlrrotoluene are computed with the ab initio basis sets, 6-31G and 6-31G*, as well as by single-point MP2/ / 6-31G* 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 6-31G* structures are given.