Table 3.
Second order perturbation theory analysis of the most interacting NBO’S of the studied quantum dots using B3LYP/6–311'+G (d) functional.
| Compound | Donor(i) | Acceptor(j) | E(2) kcal/mol | E(j) − (i) | F(ij) |
|---|---|---|---|---|---|
| QD-CCC | σ(C11–C12) | σ∗(C9–C10) | 85,405.61 | 435.45 | 172.301 |
| σ(C11–C12) | σ∗(C7–C10) | 68,831.94 | 274.64 | 122.833 | |
| σ(C24–C25) | σ∗(C23–C24) | 50,343.13 | 628.81 | 531.986 | |
| σ(C9–C11) | σ∗(C7–C25) | 47,767.52 | 682.25 | 161.376 | |
| σ(C10– C30) | σ∗(C2–C24) | 20,713.25 | 190.21 | 120.01 | |
| QD-NBC | σ(C8–B36) | Π(C10–C19) | 17,824.67 | 2.96 | 2.565 |
| σ(C8–B36) | σ∗(C21–H24) | 15,417.45 | 3.60 | 7.030 | |
| σ(C1–H17) | σ∗(C3–C4) | 5240.23 | 0.60 | 1.590 | |
| σ(C1–H17) | Π∗(C2–C21) | 3042.52 | 0.28 | 0.829 | |
| σ(C7–B36) | σ∗(C28–B36) | 747.11 | 0.27 | 0.407 | |
| QD-NBS | σ(C10–C11) | σ∗(C25–C26) | 13,994.76 | 16.52 | 13.621 |
| σ(C4–C5) | σ∗(C25–C26) | 13,762.25 | 20.84 | 15.179 | |
| σ(C1–H16) | σ∗(C25–C26) | 12,713.99 | 31.25 | 17.834 | |
| σ(C11–C12) | σ∗(C13–H14) | 2423.62 | 23.09 | 14.427 | |
| σ(C8–C30) | Π∗(C22–C25) | 800.85 | 7.27 | 2.411 |
E2 = stabilization energy (kcal/mol).
E (i), E(j) = energy difference between donor and acceptors.