SYMPOSIUM MINISYMPOSIA

MINISYMPOSIUM ABSTRACT

Determination of the strain energy in heterocycles poses problems not found in similar computations on homocycles. Unlike symmetric homocycles where all inter-ring bonds are equal, heterocycles may open by various pathways which result from the breaking of different types of bonds. In the current study, strain energies for oxaziridine, 1,2-oxazetidine, 1-3-oxazetidine, and ethylene oxide are determined within the isogyric, isodesmic, homodesmotic, and hyperhomodesmotic models. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies are computed for all pertinent molecular systems at both the SCF level and the level of second-order perturbation theory. Single-point, higher level correlated calculations are also computed. All calculations employ basis sets of triple-zeta quality on valence electrons with polarization functions of various number and type. Finally, the computed ring strain for a few small homocycles such as cyclopropane and triaziridine are reported for comparison purposes.

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