Table 5 Structure, number of steps and minimum energy for each step.
Name | Ada | Adamantane carbonyl chloride | β-CD | β-CD-Ada | β-CD- adamantane carbonyl chloride | TiO2 | β-CD- adamantane carbonyl chloride -TiO2 |
|---|---|---|---|---|---|---|---|
Total steps | 1 | 5 | 274 | 355 | 90 | 116 | 501 |
Minimum energy(kcal/mol) | -390.32 | -963.036 | -4272.19 | -4662.53 | -5235.22 | -11,154 | -11,714.3 |
ΔE1 | E inclusion − (Eβ-CD + EAda) = -4662.53 – (-4272.19 – 390.32) = -0.02 kcal/mol | ||||||
ΔE2 | E inclusion − (E β-CD + E adamantane carbonyl chloride) = -5235.22 – (-4272.19 – 963.04) = 0.01 kcal/mol | ||||||
