PM6 semi-empirical optimisation in Gaussian 09; FMO analysis in Multiwfn/VMD
PM6 model of CoPc@NU-1000 · Model
Truncated NU-1000 model with one Zr-oxo SBU, eight TBAPy linkers, and one bidentate-anchored macrocycle
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| calculated charge-transfer Delta G for CoPc@NU-1000Marked as a best value within this paper | 0.014 eV | — | — | Text Exact Reported | 8 · References · Reference note 33 |
| calculated charge-transfer Delta G for TPP(Co)@NU-1000 | 0.89 eV | — | — | Text Exact Reported | 8 · References · Reference note 33 |
| centre-to-centre distance from CoPc to adjacent TBAPy | 13.8 A | — | — | Text Exact Reported | 3 · Results and Discussion · Figure 3 |
| centre-to-centre distance from TPP(Co) to adjacent TBAPy | 12.4 A | — | — | Text Exact Reported | 3 · Results and Discussion · Figure 3 |
| proposed PhTBAPy-to-PhCoPc tunnelling distance | approximately 8 A | — | approximately | Text Approximate | 7 · Results and Discussion · Figure 8 |