Table 3 Reactivity parameters calculated using the B97D (Water Solvent), B97D (Gas Phase) and WB97XD (Water Solvent) methods (9 with the same basis set (6-311 + G(d)).
Structure | LUMO | HOMO | HLG | η | S | µ | ∆Nmax | ECT |
|---|---|---|---|---|---|---|---|---|
B97D (Water Solvent) | ||||||||
FA | -2.05 | -5.94 | 3.89 | 1.94 | 0.25 | -3.99 | 2.05 | – |
Coronene | -2.4 | -5.26 | 2.86 | 1.43 | -3.83 | 0.34 | 2.67 | – |
Zn.Coronene | -3.22 | -4.42 | 1.2 | 0.6 | -3.82 | 0.83 | 6.36 | – |
Al.Coronene | -2.64 | -4.73 | 2.09 | 1.04 | -3.68 | 0.47 | 3.52 | – |
Coronene@FA | -3.51 | -5.3 | 1.79 | 0.89 | -4.40 | 0.55 | 4.92 | -2.24 |
Zn.Coronene@FA | -3.18 | -4.37 | 1.19 | 0.59 | -3.77 | 0.84 | 6.34 | -0.02 |
Al.Coronene@FA | -3.95 | -4.34 | 0.39 | 0.19 | -4.14 | 2.56 | 21.25 | -17.73 |
B97D (gas phase) | ||||||||
FA | -2.56 | -6.33 | 3.77 | 1.88 | -4.44 | 0.26 | 2.35 | ----- |
Coronene | -2.25 | -5.11 | 2.86 | 1.43 | -3.68 | 0.34 | 2.57 | ----- |
Zn.Coronene | -3.54 | -4.63 | 1.09 | 0.54 | -4.08 | 0.91 | 7.49 | ----- |
Al.Coronene | -2.53 | -4.62 | 2.09 | 1.04 | -3.57 | 0.47 | 3.42 | ----- |
Coronene@FA | -2.37 | -5.19 | 2.82 | 1.41 | -3.78 | 0.35 | 2.68 | -0.10 |
Zn.Coronene@FA | -3.48 | -4.34 | 0.86 | 0.43 | -3.91 | 1.16 | 9.09 | -1.59 |
Al.Coronene@FA | -4.05 | -4.26 | 0.21 | 0.10 | -4.15 | 4.76 | 39.57 | -36.15 |
WB97XD (water solvent) | ||||||||
FA | 0.62 | -9.85 | 10.47 | 5.23 | -4.61 | 0.09 | 0.88 | – |
Coronene | -0.29 | -7.61 | 7.32 | 3.66 | -3.95 | 0.13 | 1.07 | – |
Zn.Coronene | 0.14 | -6.57 | 6.71 | 3.35 | -3.21 | 0.14 | 0.95 | – |
Al.Coronene | 0.45 | -7.24 | 7.69 | 3.84 | -3.39 | 0.13 | 0.88 | – |
Coronene@FA | -0.34 | -7.64 | 7.3 | 3.65 | -3.99 | 0.13 | 1.09 | -0.01 |
Zn.Coronene@FA | -0.06 | -6.64 | 6.58 | 3.29 | -3.35 | 0.15 | 1.01 | -0.05 |
Al.Coronene@FA | -0.89 | -6.8 | 5.91 | 2.95 | -3.84 | 0.16 | 1.30 | -0.41 |
