EXTENDED HUCKEL CALCULATIONS ON BICYCLOBUTONIUM AND RELATED CATIONS

Experimental observations have led to a proposed Cs symmetric bicyclobutonium cation as the link between degenerate cyclopropylcarbinyl cations and the juncture accommodating cyclopropylcarbinyl-cyclobutyl rearrangements. Extended HuUckel molecular orbital calculations on bicyclobutonium, cyclobutyl, cyclopropylcarbinyl, and tricyclobutonium cations have been performed; the trends in the calculated energies of these ions correlate interestingly with molecular geometry and chemical fact. Energies, self-consistent charge distributions, and overlap populations for selected geometries of C4H7 are given. © 1968, American Chemical Society. All rights reserved.