In 2012, Rubina and Rubin reported the first generation and spectroscopic identification of boretane through a strain-release-driven ring expansion of cyclopropylborane. Prior to this discovery, all four-membered boracycles which had been reported were unsaturated. In the current study, we build upon this discovery by calculating the conventional strain energies of cyclopropylborane, borirane, boretane, 1,2-diboretane, 1,3-diboretane, borolane, 1,2-diborolane, 1,3-diborolane, borinane, 1,2-diborinane, 1,3-diborinane, and 1,4-diborinane within the isodesmic, homodesmotic, and hyperhomodesmotic models. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies are computed for all pertinent molecular systems using SCF theory, second-order perturbation theory, 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. Three correlation-consistent basis sets are employed: cc-pVDZ, cc-pVTZ, and cc-pVQZ. Results are compared to the conventional strain energies of cyclic hydrocarbons.

The conventional strain energies of cyclopropylborane, borirane, boretane, the diboretanes, borolane, the diborolanes, borinane, and the diborinanes

ACS Spring Meeting 2021

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