A previous study in our group revealed that thiirane is less strained than cyclopropane and that thietane is less strained than cyclobutane. A different study of ours revealed that cyclopropylborane is much less strained than cyclopropane. The current study investigates if these effects might be additive. Could a boryl group on thiirane and thietane reduce their strain even more? To answer this question, the conventional strain energies for borylthiirane, 2-borylthietane, and 3-borylthietane are determined within the isodesmic, homodesmotic, and hyperhomodesmotic models and compared to the conventional strain energies of thiirane and thietane. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies are computed for all pertinent molecular systems using SCF theory, second-order perturbation theory (MP2), and density functional theory (DFT). The DFT functionals employed are Becke’s three-parameter hybrid functional using the LYP correlation functional and the M06-2X high nonlocality hybrid functional from Thular and Zhao. The basis sets employed are Dunning and coworkers’ correlation consistent basis sets: cc-pVDZ, cc-pVTZ, and cc-pVQZ. We gratefully acknowledge support from the Mississippi College Catalysts, the alumni support group of the Department of Chemistry & Biochemistry.

Conventional strain energies of thiirane, thietane, borylthiirane, 2-borylthietane, and 3-borylthietane

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

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