Table 2.

Summary of activation energies and distortion/interaction energies (kcal/mol)

Compound	C-H bond for oxidation	ΔH‡	ΔE‡	ΔEd‡ (alkane)	ΔEd‡ (DMDO)	ΔEd‡(total)	ΔEi‡
1	tBu-H	16.2	20.0	11.1	21.7	32.7	−12.8
2-eq		17.7	21.6	13.1	22.1	35.2	−13.6
2-ax		17.5	21.4	12.1	22.0	34.1	−12.7
3-eq		15.4	18.9	10.5	21.6	32.1	−13.2
3-ax		15.8	19.5	10.5	21.6	32.1	−12.6
3′-ax		16.1	19.6	10.5	21.6	32.2	−12.6
4-eq		15.3	18.7	10.2	21.5	31.7	−13.0
4-ax		15.8	19.2	10.2	21.5	31.7	−12.5
4′-ax		16.4	19.8	10.5	21.7	32.2	−12.4
5-eq		15.4	18.9	10.5	21.6	32.1	−13.2
6		14.7	18.2	9.9	21.3	31.2	−13.0
7		14.2	17.7	9.4	21.1	30.4	−12.8
8a		13.3	16.4	10.1	20.2	30.3	−13.9
9a		13.5	16.8	10.3	20.6	30.9	−14.1
10-eq-C2		18.3	22.2	12.8	22.1	34.9	−12.7
10-eq-C3		18.8	22.7	13.8	23.8	36.0	−13.3
10-ax-C3		18.5	22.2	12.5	22.1	34.5	−12.3

^aR = -C(O)NHCH₂CF₃, iPr on the decalin ring is omitted