Table 2. Computed Normalized Lattice Energy (ΔE1), Energy Required to Remove on Alkane from the Unit Cell (ΔE2), and Interaction Energy between Alkane and Metal Fragment (ΔE3)a.
| complex/microenvironment | ΔE1 | ΔE2 | ΔE3 | ΔE4b |
|---|---|---|---|---|
| [1-propane]+/Oh | 110.4 | 34.0 | 25.7 | 8.3 |
| [1-cyclohexane]+/Oh | 118.0 | 40.6 | 28.2 | 12.5 |
| [1-(3-methylpentane)]+/Oh | 119.1 | 45.4 | 31.7 | 13.6 |
| [1-isobutane]+/Oh | 120.0 | 39.2 | 27.8 | 11.4 |
| [1-(2-methylbutane)]+/Oh | 118.9 | c | 30.7 | c |
| [1-NBA]+/Oh | 119.7 | 47.1 | 33.1 | 14.0 |
| [1-pentane]+/BCSAd | 121.5 | 45.6 | 30.7 | 14.9 |
| [1-hexane]+/BCSA | 119.4 | 48.3 | 31.4 | 16.8 |
a
All energies are in kcal/mol. [BArF4] anions are not shown in the formula.
b
ΔE4 = ΔE2–ΔE3;
c
The SCF energy of the apo-alkane unit cell did not converge.
d
BCSA denotes a bicapped square antiprism.