Research Article
Structure and Properties of 9,14,15,16,17,18,19,20-Octahydro-9,14[1′,4′]-benzenobenzo[b]triphenylene
Table 3
Carbon-carbon bond distances (Å) and angles (°) in compound 2.
| | Distance | Observed | RHF | MP2 |
| | C1–C2 | 1.437() | 1.452 | 1.437 | | C1–C14 | 1.358() | 1.349 | 1.382 | | C1–C22 | 1.529() | 1.528 | 1.511 | | C1a–C14a | 1.544() | 1.551 | 1.550 | | C1a–C22a | 1.527() | 1.540 | 1.538 | | C2–C3 | 1.403() | 1.414 | 1.421 | | C2–C7 | 1.422() | 1.407 | 1.432 | | C3–C4 | 1.361() | 1.368 | 1.386 | | C4–C5 | 1.393() | 1.400 | 1.407 | | C5–C6 | 1.370() | 1.368 | 1.387 | | C6–C7 | 1.395() | 1.412 | 1.417 | | C7–C8 | 1.454() | 1.460 | 1.452 | | C8–C9 | 1.414() | 1.412 | 1.417 | | C8–C13 | 1.405() | 1.407 | 1.432 | | C9–C10 | 1.360() | 1.368 | 1.387 | | C10–C11 | 1.386() | 1.400 | 1.407 | | C11–C12 | 1.368() | 1.368 | 1.386 | | C12–C13 | 1.410() | 1.414 | 1.421 | | C13–C14 | 1.447() | 1.452 | 1.437 | | C14–C15 | 1.516() | 1.528 | 1.511 | | C14a–C15a | 1.525() | 1.540 | 1.538 | | C15–C15a | 1.591() | 1.592 | 1.589 | | C15–C16 | 1.504() | 1.515 | 1.503 | | C15a–C16a | 1.528() | 1.540 | 1.538 | | C16–C17 | 1.381() | 1.384 | 1.399 | | C16–C21 | 1.395() | 1.389 | 1.401 | | C16a–C21a | 1.545() | 1.551 | 1.550 | | C17–C18 | 1.382() | 1.391 | 1.400 | | C18–C19 | 1.372() | 1.385 | 1.401 | | C20–C21 | 1.377() | 1.384 | 1.399 | | C21–C22 | 1.495() | 1.515 | 1.503 | | C21a–C22a | 1.532() | 1.540 | 1.538 | | C22–C22a | 1.595() | 1.592 | 1.589 |
| | Angle | Observed | RHF | MP2 |
| | C2–C1–C14 | 121.5() | 121.0 | 121.0 | | C2–C1–C22 | 121.9() | 122.2 | 122.2 | | C14–C1–C22 | 116.6() | 116.8 | 116.8 | | C14a–C1a–C22a | 113.6() | 113.8 | 113.9 | | C1–C2–C3 | 123.4() | 122.0 | 121.8 | | C1–C2–C7 | 119.1() | 119.5 | 119.5 | | C3–C2–C7 | 117.5() | 118.5 | 118.6 | | C2–C3–C4 | 122.6() | 121.7 | 121.5 | | C3–C4–C5 | 119.8() | 119.7 | 119.8 | | C4–C5–C6 | 119.2() | 119.7 | 119.9 | | C5–C6–C7 | 122.2() | 121.8 | 121.6 | | C2–C7–C6 | 118.7() | 118.5 | 118.4 | | C2–C7–C8 | 119.1() | 119.5 | 119.5 | | C6–C7–C8 | 122.2() | 122.0 | 122.1 | | C7–C8–C9 | 121.4() | 122.0 | 122.1 | | C7–C8–C13 | 120.1() | 119.5 | 119.5 | | C9–C8–C13 | 118.5() | 118.5 | 118.4 | | C8–C9–C10 | 121.4() | 121.8 | 121.6 | | C9–C10–C11 | 120.1() | 119.7 | 119.9 | | C10–C11–C12 | 120.3() | 119.7 | 119.8 | | C11–C12–C13 | 121.0() | 121.7 | 121.5 | | C8–C13–C12 | 118.8() | 118.5 | 118.6 | | C12–C13–C14 | 122.0( | 122.0 | 121.8 | | C8–C13–C14 | 119.2() | 119.5 | 119.5 | | C1–C14–C13 | 120.8() | 121.0 | 121.0 | | C1–C14–C15 | 117.0() | 116.8 | 116.8 | | C13–C14–C15 | 122.1() | 122.0 | 122.2 | | C1a–C22a–C21a | 108.2() | 107.7 | 108.8 | | C14–C15–C15a | 111.5() | 113.0 | 111.9 | | C14–C15–C16 | 108.6() | 107.5 | 108.3 | | C15a–C15–C16 | 113.4() | 113.7 | 113.3 | | C14a–C15a–C15 | 115.1() | 115.0 | 114.3 | | C14a–C15a–C16a | 108.2() | 107.7 | 108.8 | | C15–C15a–C16a | 114.2() | 115.0 | 114.3 | | C15–C16–C17 | 124.0() | 123.8 | 123.5 | | C15–C16–C21 | 116.6() | 116.2 | 116.5 | | C17–C16–C21 | 119.4() | 119.9 | 120.0 | | C15a–C16a–C21a | 113.5() | 113.7 | 113.9 | | C16–C17–C18 | 120.4() | 120.2 | 120.1 | | C17–C18–C19 | 119.9() | 119.9 | 120.0 | | C18–C19–C20 | 120.1() | 119.9 | 120.0 | | C19–C20–C21 | 120.8() | 120.2 | 120.1 | | C16–C21–C20 | 119.5() | 119.9 | 120.0 | | C16–C21–C22 | 116.3() | 116.2 | 116.5 | | C20–C21–C22 | 124.2() | 123.8 | 123.5 | | C16a–C21a–C22a | 114.2() | 113.7 | 113.9 | | C1–C22–C21 | 108.2() | 107.5 | 108.3 | | C1–C22–C22a | 113.3() | 113.0 | 111.9 | | C21–C22–C22a | 111.9() | 113.7 | 113.3 | | C1a–C14a–C15a | 114.3() | 113.8 | 113.9 | | C1a–C22a–C22 | 114.1() | 115.0 | 114.3 | | C21a–C22a–C22 | 115.1() | 115.0 | 114.3 |
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Restricted Hartree-Fock theory with 6-31+G(d) basis set.
Second-order restricted Møller-Plesset theory with the same basis set.
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