Previous work by one of the authors, reports on the thermal study of spiro[bicyclo[3.2.0]hept-2-ene-6,1-cyclopropane]. In that work the dominant pathway involves a [1,3] carbon to form spiro[bicyclo[2.2.1]hept-5-ene-2,1-cyclopropane], which represents 82% of the product mixture. In that study it was postulated that the major product as well as several minor products occur through a series of diradical intermediates. In this study the previously proposed mechanisms are investigated using computational methods. All geometry optimizations and frequency calculations are calculated using the Gaussian09 suite of programs. The G3, G4, and CBS-QB3 composite were selected for their reported accuracies of ~4 kJ mol<sup>-1</sup>. Enthalpies of formation for each species were determined using the average of two sets of isogyric reactions at each composite method. Three parameter Arrhenius equations were fit over the range of 300-1000 K using ChemRate, which includes a Pitzer and Gwinn 1D hindered rotor treatment and Eckart tunneling. The computational results confirm the presence of diradical intermediates and are consistent with the results from the previous thermal study.

Computational study of the thermal decomposition of spiro[bicyclo[3.2.0]hept-2-ene-6,1-cyclopropane]

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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