Research Article
In Silico Study of Spacer Arm Length Influence on Drug Vectorization by Fullerene C60
Table 1
(a) Geometric parameters values of free and added TQ (trans) onto C60. (b) Theoretical geometric parameters values of free TQ (cis).
| (a) |
| | | | | | TQ trans | | | | TQ + C60 | | Geometrical parameters | STO-3G | 6-31G(d) | 6-311++G(d,p) | STO-3G | | | HF | B3LYP | B3LYP [22] | MPW1PW91 [22] | MP2 [22] | B3LYP [22] | MPW1PW91 [22] | HF |
| | Distances (Å) | | | | | | | | | | C4–C5 | 1.503 | 1.507 | 1.503 | 1.497 | 1.494 | 1.504 | 1.497 | 1.482 | | C6–C1 | 1.482 | 1.481 | 1.479 | 1.474 | 1.475 | 1.478 | 1.473 | 1.503 | | C1–C2 | 1.497 | 1.503 | 1.498 | 1.493 | 1.489 | 1.498 | 1.493 | 1.483 | | C2=C3 | 1.336 | 1.359 | 1.347 | 1.343 | 1.352 | 1.344 | 1.340 | 1.336 | | C5=C6 | 1.338 | 1.361 | 1.348 | 1.344 | 1.354 | 1.344 | 1.341 | 1.338 | | C4–C3 | 1.483 | 1.482 | 1.479 | 1.475 | 1.475 | 1.479 | 1.473 | 1.497 | | C2–C11 | 1.505 | 1.506 | 1.499 | 1.491 | 1.496 | 1.497 | 1.489 | 1.540 | | C5–C15 | 1.519 | 1.520 | 1.514 | 1.506 | 1.505 | 1.512 | 1.504 | 1.540 | | C15–C17 | 1.547 | 1.558 | 1.546 | 1.537 | 1.536 | 1.545 | 1.536 | 1.540 | | C15–C21 | 1.537 | 1.542 | 1.534 | 1.525 | 1.526 | 1.533 | 1.524 | 1.540 | | C4=O9 | 1.227 | 1.261 | 1.228 | 1.222 | 1.240 | 1.222 | 1.217 | 1.227 | | C1=O10 | 1.227 | 1.261 | 1.227 | 1.222 | 1.240 | 1.222 | 1.217 | — | | Angles (°) | | | | | | | | | | C5–C4–C3 | 118.9 | 118.9 | 118.6 | 118.7 | 119.0 | 118.6 | 118.6 | 118.8 | | C5–C4–O9 | 121.0 | 120.8 | 121.1 | 120.9 | 120.9 | 121.1 | 121.0 | 120.4 | | C3–C4–O9 | 120.0 | 120.2 | 120.3 | 120.3 | 120.1 | 120.3 | 120.3 | 120.7 |
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| (b) |
| | | | | | TQ Cis | | | | | Geometrical parameters | STO-3G | 6-31G(d) | 6-311++G(d,p) | | | HF | B3LYP | B3LYP [22] | MPW1PW91 [22] | MP2 [22] | B3LYP [22] | MPW1PW91 [22] |
| | Distances (Å) | | | | | | | | | C4–C5 | 1.502 | 1.507 | 1.502 | 1.497 | 1.493 | 1.503 | 1.496 | | C6–C1 | 1.482 | 1.481 | 1.479 | 1.474 | 1.475 | 1.478 | 1.473 | | C1–C2 | 1.497 | 1.503 | 1.497 | 1.493 | 1.488 | 1.498 | 1.492 | | C2=C3 | 1.336 | 1.359 | 1.347 | 1.343 | 1.352 | 1.343 | 1.340 | | C5=C6 | 1.338 | 1.361 | 1.349 | 1.345 | 1.359 | 1.346 | 1.342 | | C4–C3 | 1.484 | 1.483 | 1.482 | 1.476 | 1.477 | 1.480 | 1.475 | | C2–C11 | 1.505 | 1.506 | 1.499 | 1.491 | 1.496 | 1.497 | 1.489 | | C5–C15 | 1.521 | 1.523 | 1.517 | 1.509 | 1.507 | 1.516 | 1.508 | | C15–C17 | 1.545 | 1.553 | 1.543 | 1.534 | 1.533 | 1.542 | 1.533 | | C15–C21 | 1.545 | 1.553 | 1.543 | 1.534 | 1.533 | 1.542 | 1.533 | | C4=O9 | 1.227 | 1.261 | 1.228 | 1.223 | 1.241 | 1.222 | 1.217 | | C1=O10 | 1.227 | 1.261 | 1.227 | 1.221 | 1.239 | 1.222 | 1.216 | | Angles (°) | | | | | | | | | C5–C4–C3 | 118.7 | 118.7 | 118.4 | 118.5 | 118.7 | 118.4 | 118.5 | | C5–C4–O9 | 121.7 | 121.6 | 121.9 | 121.8 | 121.9 | 121.7 | 121.7 | | C3–C4–O9 | 119.5 | 119.7 | 119.7 | 119.7 | 119.4 | 119.8 | 119.8 |
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