Are Conventional Strain Energies in Bicyclic Compounds Additive?

 

David Magers, Department of Chemistry, Mississippi College

Conventional strain energies are computed for bicyclo[1.1.0]butane, spiro[2.2]pentane, bicyclo[2.2.0]hexane, and spiro[3.3]heptane within the isodesmic, homodesmotic, and hyperhomodesmotic models.  In addition, the conventional strain for the individual rings in each bicyclic system is computed with the use of different hyperhomodesmotic equations to see if conventional strain energies might be additive.  The electronic energies and corresponding zero-point-energy corrections are computed for all relevant molecular systems at the levels of SCF theory, DFT, and second-order perturbation theory with both the cc-pVDZ and cc-pVTZ basis sets.  

We gratefully acknowledge support from the NSF (MRI-0321397) and the Mississippi College Catalysts.

Oral