Table 5 Key parametric descriptors of the sensing mechanism and recovery time of the studied systems computed at the M062X (D3BJ)/cc-pVTZ level of theory.
Systems | Eads | EHOMO | ELUMO | Egap | ΔEgap (%) | Ef | ϕ | τ (s) |
|---|---|---|---|---|---|---|---|---|
PClH | − 8.93 | − 1.56 | 7.37 | ̲ | − 5.25 | 5.25 | ||
COCl2@PClH | − 7.215 | − 9.03 | − 1.61 | 7.42 | 0.67 | − 5.32 | 5.32 | 1.96 \(\times\) 1017 |
CO2@PClH | − 1.918 | − 8.98 | − 1.54 | 7.44 | 0.95 | − 5.26 | 5.26 | \(2.55\times\) 1013 |
NO2@PClH | − 3.752 | − 8.11 | − 1.65 | 6.46 | − 12.35 | − 4.88 | 4.88 | \(5.65\times\) 1014 |
SO2@PClH | − 11.790 | − 8.93 | − 1.66 | 7.27 | − 1.36 | − 5.33 | 5.33 | \(4.44\times\) 1020 |
H2S@PClH | − 6.855 | − 8.63 | − 1.54 | 7.09 | − 3.80 | − 5.09 | 5.09 | \(1.07\times\) 1017 |
