A method is presented for the direct computation of hydrocarbon strain energies using computational group equivalents. Parameters are provided at several high levels of electronic structure theory: W1BD, G-4, CBS-APNO, CBS-QB3, and M062X/6-31+G(2df,p). As an illustration of the procedure, strain energies are computed for 66 hydrocarbons, most of them highly strained.
strain, strain energy, group equivalents, strained hydrocarbons, calculated strain, quadricyclane, cubane, prismane, fenestranes, propellanes, spiroalkanes
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Paul R. Rablen.
"A Procedure For Computing Hydrocarbon Strain Energies Using Computational Group Equivalents, With Application To 66 Molecules".