The conventional strain energies for thiasilirane, 1,2-thiasiletane, and 1,3-thisiletane are determined within the isodesmic, homodesmotic, and hyperhomodesmotic models to investigate the effect of third-row elements on the strain energies of three- and four-membered rings especially the effect of sulfur and silicon. Previous studies in our group indicate that substitution of silicon in cyclopropane raises the conventional strain energy while substitution with sulfur lowers it. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies are computed for all pertinent molecular systems using self-consistent field (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. Results are compared to the conventional strain energies of small cyclic hydrocarbons and to other heterocyclic systems.

Conventional strain energies of thiasilirane and the thiasiletanes

ACS Spring Meeting 2021

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