Table 3.
HOMO energy (EH), LUMO energy (EL), energy gap (Eg), percentage fluctuations of the energy gap (
ΔEg) and global reactivity parameters for [n]MCPP nanorings and their complexes with PCT in water media.
| Compound | EH | EL | Eg |
 ΔEg
|
EFL | IP (eV) | EA (eV) | η (eV) | µ (eV) | ω (eV) |
|---|---|---|---|---|---|---|---|---|---|---|
| 6MCPP | −7.52 | −5.60 | 1.92 | - | −5.65 | 7.52 | 5.60 | 0.96 | −5.65 | 16.62 |
| 8MCPP | −7.58 | −5.56 | 2.02 | - | −6.57 | 7.58 | 5.56 | 1.01 | −6.57 | 21.36 |
| 10MCPP | −7.59 | −5.53 | 2.06 | - | −6.56 | 7.59 | 5.53 | 1.03 | −6.56 | 20.88 |
| PCT@6MCPP | −7.02 | −5.96 | 1.06 | −44.79 | −6.49 | 7.02 | 5.96 | 0.53 | −6.49 | 17.24 |
| PCT@8MCPP | −7.47 | −5.95 | 1.52 | −32.89 | −6.71 | 7.47 | 5.95 | 0.76 | −6.71 | 29.61 |
| PCT@10MCPP | −7.64 | −5.99 | 1.65 | −19.90 | −6.81 | 7.64 | 5.99 | 0.82 | −6.81 | 28.27 |