Table 4.
Second order perturbation theory analysis of Fock matrix on NBO basis for 2A3M5NP at B3LYP/cc-pVTZ basis set.
| Donor (i) | ED/e | Acceptor (j) | aE(2) kcal/mol | bE(j)-E(i) a.u. | cF (i,j) a.u. |
|---|---|---|---|---|---|
| σ (N1–C2) | 1.98266 | σ* (C2–C3) | 2.25 | 1.32 | 0.049 |
| σ* (C3–C10) | 2.38 | 1.21 | 0.048 | ||
| σ* (C6–H18) | 2.29 | 1.24 | 0.048 | ||
| σ* (N7–H9) | 2.09 | 1.24 | 0.045 | ||
| π (N1–C2) | 1.67863 | π* (C3–C4) | 9.15 | 0.33 | 0.05 |
| π* (C5–C6) | 33.56 | 0.32 | 0.093 | ||
| σ (N1–C6) | 1.98356 | σ* (C2–N7) | 4.13 | 1.28 | 0.065 |
| σ* (C5–N15) | 2.98 | 1.13 | 0.053 | ||
| σ (C2–C3) | 1.97574 | σ* (C3–C4) | 2.07 | 1.26 | 0.046 |
| σ* (C4–H14) | 3.22 | 1.12 | 0.054 | ||
| σ* (N7–H8) | 2.32 | 1.11 | 0.046 | ||
| σ (C2–N7) | 1.99088 | σ* (N1–C6) | 2.83 | 1.37 | 0.056 |
| σ (C3–C4) | 1.97354 | σ* (C2–C3) | 2.02 | 1.21 | 0.044 |
| σ* (C2–N7) | 3.88 | 1.16 | 0.06 | ||
| σ* (C4–C5) | 2.3 | 1.25 | 0.048 | ||
| σ* (C5–N15) | 4.35 | 1.01 | 0.06 | ||
| π (C3–C4) | 1.70667 | π* (N1–C2) | 28.12 | 0.26 | 0.08 |
| π* (C5–C6) | 14.67 | 0.28 | 0.058 | ||
| π* (C10–H11) | 3.03 | 0.63 | 0.042 | ||
| π* (C10–H13) | 3.22 | 0.63 | 0.043 | ||
| σ (C3–C10) | 1.98182 | σ* (N1–C2) | 3.45 | 1.15 | 0.056 |
| σ* (C3–C4) | 2.13 | 1.2 | 0.045 | ||
| σ* (C4–C5) | 2.89 | 1.17 | 0.052 | ||
| σ (C4–C5) | 1.97639 | σ* (C3–C4) | 2.2 | 1.27 | 0.047 |
| σ* (C3–C10) | 4.58 | 1.09 | 0.063 | ||
| σ* (C5–C6) | 3.23 | 1.24 | 0.057 | ||
| σ* (C6–H18) | 2.25 | 1.13 | 0.045 | ||
| σ* (N15–O16) | 2.31 | 1.14 | 0.046 | ||
| σ (C4–H14) | 1.97356 | σ* (C2–C3) | 5.07 | 1.02 | 0.064 |
| σ* (C5–C6) | 4.55 | 1.06 | 0.062 | ||
| σ (C4–C6) | 1.98293 | σ* (C4–C5) | 3.28 | 1.24 | 0.057 |
| σ* (C4–H14) | 2.53 | 1.14 | 0.048 | ||
| σ* (N15–O17) | 2.34 | 1.15 | 0.047 | ||
| π (C5–C6) | 1.64619 | π* (N1–C2) | 11.95 | 0.26 | 0.051 |
| π* (C3–C4) | 23.41 | 0.3 | 0.076 | ||
| π* (N15–O16) | 28.9 | 0.15 | 0.064 | ||
| σ (C5–N15) | 1.9896 | σ* (N1–C6) | 1.7 | 1.33 | 0.042 |
| σ* (C3–C4) | 1.74 | 1.35 | 0.043 | ||
| σ* (C4–C5) | 0.73 | 1.32 | 0.028 | ||
| σ* (C5–C6) | 0.61 | 1.33 | 0.026 | ||
| σ (C6–H18) | 1.97543 | σ* (N1–C2) | 6.01 | 1.03 | 0.07 |
| σ* (C4–C5) | 4.6 | 1.04 | 0.062 | ||
| σ (N7–H8) | 1.98863 | σ* (C2–C3) | 4.67 | 1.16 | 0.066 |
| σ (N7–H9) | 1.98802 | σ* (N1–C2) | 3.88 | 1.19 | 0.061 |
| σ (C10–H11) | 1.97911 | σ* (C3–C4) | 2.45 | 1.07 | 0.046 |
| σ* (C3–C4) | 3.24 | 0.54 | 0.04 | ||
| σ (C10–H12) | 1.98696 | σ* (C2–C3) | 5.44 | 1 | 0.067 |
| σ (C10–H13) | 1.97859 | σ* (C3–C4) | 2.3 | 1.07 | 0.044 |
| σ* (C3–C4) | 3.31 | 0.54 | 0.04 | ||
| σ (N15–O16) | 1.99563 | σ* (C4–C5) | 1.15 | 1.59 | 0.038 |
| π (N15–O16) | 1.98639 | π* (C5–C6) | 3.07 | 0.45 | 0.036 |
| π* (N15–O16) | 7.82 | 0.32 | 0.054 | ||
| σ (N15–O17) | 1.99589 | σ* (C5–C6) | 1.04 | 1.59 | 0.037 |
| σ* (C5–N15) | 0.51 | 1.35 | 0.024 | ||
| n (N1) | 1.90505 | σ* (C2–C3) | 13.14 | 0.84 | 0.095 |
| σ* (C2–N7) | 4 | 0.79 | 0.051 | ||
| σ* (C5–C6) | 11.22 | 0.88 | 0.09 | ||
| σ* (C6–H18) | 3.94 | 0.76 | 0.05 | ||
| n (N7) | 1.76357 | π* (N1–C2) | 47.02 | 0.28 | 0.108 |
| n (O16) | 1.97976 | σ* (C5–N15) | 4.69 | 1.07 | 0.065 |
| σ* (N15–O17) | 2.84 | 1.21 | 0.053 | ||
| n (O16) | 1.89609 | σ* (C5–N15) | 14.7 | 0.56 | 0.081 |
| σ* (N15–O17) | 19.5 | 0.7 | 0.106 | ||
| n (O17) | 1.97983 | σ* (C5–N15) | 4.61 | 1.07 | 0.064 |
| σ* (N15–O16) | 2.81 | 1.21 | 0.053 | ||
| n (O17) | 1.89652 | σ* (C5–N15) | 14.69 | 0.57 | 0.081 |
| σ* (N15–O16) | 19.33 | 0.71 | 0.106 | ||
| n (O17) | 1.46425 | π* (N15–O16) | 160.85 | 0.14 | 0.139 |
a
E (2) means energy for hyperconjugative energy (stabilization energy).
b
Energy difference between donor (i) and acceptor (j) NBO orbitals.
c
F (i,j) is the Fock matrix element between i & j NBO orbitals.