Table 15.
NBO second-order perturbation theory analysis of Fock matrix of styrene monomer, obtained using the B3LYP method.
| donor NBO (i) | type | acceptor NBO (j) | type | E(2) kcal mol−1 | E(i)−E(j) arbitrary units | F(i,j) arbitrary units |
|---|---|---|---|---|---|---|
| C1–C2 | σ(−1) | C1–C6 | σ*(1) | 3.17 | 1.28 | 0.057 |
| C1–C2 | σ(−2) | C3–C4 | σ*(2) | 19.9 | 0.29 | 0.068 |
| C1–C2 | σ(−2) | C5–C6 | σ*(2) | 20.07 | 0.29 | 0.068 |
| C1–C6 | σ(−1) | C1–C2 | σ*(1) | 3.15 | 1.28 | 0.057 |
| C1–C6 | σ(−1) | C5–C6 | σ*(1) | 3.52 | 1.26 | 0.06 |
| C1–C6 | σ(−1) | C5–C12 | σ*(1) | 3.32 | 1.18 | 0.056 |
| C1–H7 | σ(−1) | C2–C3 | σ*(1) | 3.79 | 1.09 | 0.057 |
| C1–H7 | σ(−1) | C5–C6 | σ*(1) | 4.16 | 1.08 | 0.06 |
| C2–C3 | σ(−1) | C3–C4 | σ*(1) | 3.12 | 1.28 | 0.057 |
| C2–H8 | σ(−1) | C1–C6 | σ*(1) | 3.85 | 1.1 | 0.058 |
| C2–H8 | σ(−1) | C3–C4 | σ*(1) | 3.81 | 1.1 | 0.058 |
| C3–C4 | σ(−1) | C2–C3 | σ*(1) | 3.11 | 1.27 | 0.056 |
| C3–C4 | σ(−1) | C4–C5 | σ*(1) | 3.71 | 1.27 | 0.061 |
| C3–C4 | σ(−1) | C5–C12 | σ*(1) | 3.59 | 1.18 | 0.058 |
| C3–C4 | σ(−2) | C1–C2 | σ*(2) | 19.98 | 0.28 | 0.068 |
| C3–C4 | σ(−2) | C5–C6 | σ*(2) | 19.88 | 0.29 | 0.068 |
| C3–H9 | σ(−1) | C1–C2 | σ*(1) | 3.74 | 1.1 | 0.057 |
| C3–H9 | σ(−1) | C4–C5 | σ*(1) | 4.25 | 1.08 | 0.061 |
| C4–C5 | σ(−1) | C3–C4 | σ*(1) | 3.46 | 1.27 | 0.059 |
| C4–C5 | σ(−1) | C5–C6 | σ*(1) | 4.07 | 1.25 | 0.064 |
| C4–C5 | σ(−1) | C5–C12 | σ*(1) | 3.17 | 1.17 | 0.054 |
| C4–H10 | σ(−1) | C2–C3 | σ*(1) | 3.91 | 1.09 | 0.058 |
| C4–H10 | σ(−1) | C5–C6 | σ*(1) | 4.31 | 1.08 | 0.061 |
| C5–C6 | σ(−1) | C1–C6 | σ*(1) | 3.27 | 1.27 | 0.058 |
| C5–C6 | σ(−1) | C4–C5 | σ*(1) | 4 | 1.25 | 0.063 |
| C5–C6 | σ(−2) | C1–C2 | σ*(2) | 20.93 | 0.28 | 0.069 |
| C5–C6 | σ(−2) | C3–C4 | σ*(2) | 19.31 | 0.28 | 0.067 |
| C5–C6 | σ(−2) | C12–C14 | σ*(2) | 14.8 | 0.29 | 0.063 |
| C5–C12 | σ(−1) | C4–C5 | σ*(1) | 3.04 | 1.22 | 0.054 |
| C5–C12 | σ(−1) | C12–C14 | σ*(1) | 3.4 | 1.31 | 0.06 |
| C6–H11 | σ(−1) | C1–C2 | σ*(1) | 3.79 | 1.09 | 0.058 |
| C6–H11 | σ(−1) | C4–C5 | σ*(1) | 4.46 | 1.08 | 0.062 |
| C12–H13 | σ(−1) | C4–C5 | σ*(1) | 4.67 | 1.07 | 0.063 |
| C12–H13 | σ(−1) | C14–H15 | σ*(1) | 4.84 | 0.94 | 0.06 |
| C12–C14 | π(−1) | C5–C12 | σ*(1) | 3.6 | 1.23 | 0.06 |
| C12–C14 | π(−2) | C5–C6 | σ*(2) | 11.32 | 0.31 | 0.057 |
| C14–C15 | σ(−1) | C12–H13 | σ*(1) | 4.86 | 0.96 | 0.061 |
| C14–H16 | σ(−1) | C5–C12 | σ*(1) | 6.88 | 1.01 | 0.074 |
| C4 | CR(−1) | C5 | RY*(2) | 2.32 | 11.57 | 0.146 |
| C14 | CR(−1) | C12 | RY*(2) | 2.67 | 11.23 | 0.155 |
| C1–C2 | σ*(−2) | C1 | RY*(3) | 2.65 | 0.58 | 0.086 |
| C1–C2 | σ*(−2) | C2 | RY*(3) | 2.77 | 0.57 | 0.087 |
| C5–C6 | σ*(−2) | C6 | RY*(3) | 3.4 | 0.6 | 0.094 |