Research Article
Hydroboration of Substituted Cyclopropane: A Density Functional Theory Study
Table 2
B3LYP/6-31G** optimized total energies (in kcal/mol) for the intermediate complex, “loose” transition structure, and product for substituted cyclopropanes for addition across C1–C3 bond along the plane of cyclopropane ring.
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Relative energies for the parent cyclopropane are LM-CX = −1.97 kcal/mol, TS = 25.17 kcal/mol, LM = −40.15 kcal/mol, = −34.51 kcal/mol, and = −0.007 kcal/mol K. |