Hydroboration of Substituted Cyclopropane: A Density Functional Theory Study

Table 3

B3LYP/6-31G** optimized total energies (in kcal/mol) for the “tight” transition structure and product for substituted cyclopropanes for addition across C1–C3 bond along the plane of cyclopropane ring.

	TS	Product	Product type	Gibbs energy (); (kcal/mol)	Entropy change (); (kcal/mol K)
C3H5F + BH3	6.60		M
C3H5Cl + BH3	9.02		AM
C3H5CN + BH3	9.26		AM
C3H5NC + BH3	9.75		AM
C3H5CH3 + BH3	8.97		M
C3H4(CH3)2 + BH3	10.64		M