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Molecular orbital computations of the internal rotational potentials in 2-, 3-, and 4-fluorostyrene. Comparison with experiment

1989; Elsevier BV; Volume: 163; Issue: 2-3 Linguagem: Inglês

10.1016/0009-2614(89)80037-5

1873-4448

Ted Schaefer, Rudy Sebastian,

Atmospheric Ozone and Climate

Geometry-optimized STO-3G and 6-31G MO computations are presented for the internal rotational potentials in the monofluorostyrenes. These are compared with experimental values, particularly those from fluorescence experiments with a supersonic jet.