MINDO/3 Study of the Thermal Conversion of Cyclobutene to 1,3-Butadiene.

摘要

MINDO/3 calculations have been carried out for the conrotatory and disrotatory interconversion of cyclobutene and 1,3-butadiene. The calculated difference in activation energy 16.6 Kcal/mole which is in very good agreement with experimental results. The transition state for the disrotatory process is quite unsymmetrical having one methylene group rotated through 45 deg while the other has not rotated at all. (Author)