Table 1a.
Optimized geometrical parameter bond length (Å) for N2M5MB with experimental (∗), theoretical Free base (B3LYP, PBEPE, TPSSTPSS, IEF-PCM) and Cationic (B3LYP, IEF-PCM) with 6–311++G (d,p) basis set approach.
| Bond length (Å) | |||||||
|---|---|---|---|---|---|---|---|
| Bonds | Freebase |
Cationic |
Exp∗ | ||||
| B3LYP | PBEPBE | TPSSTPSS | PCM | B3LYP | PCM | ||
| S1–O4 | 1.468 | 1.485 | 1.483 | 1.456 | 1.456 | 1.488 | 1.441 |
| S1–O5 | 1.469 | 1.486 | 1.484 | 1.456 | 1.456 | 1.488 | 1.441 |
| S1–C16 | 1.796 | 1.801 | 1.800 | 1.746 | 1.746 | 1.781 | 1.753 |
| S1–C21 | 1.810 | 1.818 | 1.822 | 1.778 | 1.778 | 1.806 | 1.760 |
| O2–C18 | 1.350 | 1.357 | 1.359 | 1.363 | 1.363 | 1.386 | 1.350 |
| O2–C22 | 1.433 | 1.435 | 1.442 | 1.426 | 1.426 | 1.434 | 1.437 |
| O3–C15 | 1.224 | 1.240 | 1.24 | 1.228 | 1.228 | 1.266 | 1.230 |
| N6–C8 | 1.462 | 1.465 | 1.471 | 1.462 | 1.462 | 1.518 | 1.461 |
| N6–C10 | 1.469 | 1.471 | 1.477 | 1.462 | 1.462 | 1.522 | 1.465 |
| N6–C11 | 1.469 | 1.472 | 1.478 | 1.463 | 1.463 | 1.522 | 1.469 |
| N7–C9 | 1.461 | 1.459 | 1.466 | 1.438 | 1.438 | 1.448 | 1.461 |
| N7–C15 | 1.363 | 1.372 | 1.372 | 1.39 | 1.39 | 1.418 | 1.324 |
| N7–H31 | 1.008 | 1.017 | 1.014 | 1.015 | 1.015 | 1.012 | |
| C8–C9 | 1.537 | 1.541 | 1.542 | 1.522 | 1.522 | 1.540 | 1.506 |
| C8–H23 | 1.105 | 1.116 | 1.109 | 1.098 | 1.098 | 1.092 | |
| C8–H24 | 1.091 | 1.102 | 1.096 | 1.095 | 1.095 | 1.088 | |
| C9–H25 | 1.090 | 1.101 | 1.094 | 1.096 | 1.096 | 1.094 | |
| C9–H26 | 1.092 | 1.102 | 1.097 | 1.093 | 1.093 | 1.094 | |
| C10–C12 | 1.528 | 1.53 | 1.534 | 1.519 | 1.519 | 1.522 | 1.502 |
| C10–H27 | 1.093 | 1.104 | 1.099 | 1.093 | 1.093 | 1.090 | |
| C10–H28 | 1.106 | 1.117 | 1.110 | 1.097 | 1.097 | 1.092 | |
| C11–C13 | 1.528 | 1.53 | 1.534 | 1.519 | 1.519 | 1.522 | 1.505 |
| C11–H29 | 1.092 | 1.103 | 1.097 | 1.095 | 1.095 | 1.090 | |
| C11–H30 | 1.106 | 1.116 | 1.110 | 1.097 | 1.097 | 1.092 | |
| C12–H32 | 1.094 | 1.102 | 1.098 | 1.096 | 1.096 | 1.093 | |
| C12–H33 | 1.093 | 1.101 | 1.096 | 1.096 | 1.096 | 1.095 | |
| C12–H34 | 1.093 | 1.102 | 1.097 | 1.094 | 1.094 | 1.093 | |
| C13–H35 | 1.094 | 1.102 | 1.098 | 1.096 | 1.096 | 1.093 | |
| C13–H36 | 1.093 | 1.101 | 1.096 | 1.095 | 1.095 | 1.095 | |
| C13–H37 | 1.093 | 1.103 | 1.097 | 1.094 | 1.094 | 1.093 | |
| C14–C15 | 1.509 | 1.510 | 1.509 | 1.486 | 1.486 | 1.441 | 1.514 |
| C14–C17 | 1.402 | 1.411 | 1.411 | 1.381 | 1.381 | 1.436 | 1.384 |
| C14–C18 | 1.414 | 1.425 | 1.423 | 1.380 | 1.38 | 1.462 | 1.378 |
| C16–C17 | 1.386 | 1.395 | 1.394 | 1.395 | 1.395 | 1.382 | 1.386 |
| C16–C19 | 1.396 | 1.405 | 1.405 | 1.395 | 1.395 | 1.419 | 1.396 |
| C17–H38 | 1.083 | 1.094 | 1.088 | 1.085 | 1.085 | 1.083 | |
| C18–C20 | 1.407 | 1.417 | 1.415 | 1.395 | 1.395 | 1.383 | 1.411 |
| C19–C20 | 1.382 | 1.390 | 1.389 | 1.395 | 1.395 | 1.414 | 1.382 |
| C 19-H39 | 1.083 | 1.093 | 1.088 | 1.086 | 1.086 | 1.083 | |
| C20–H40 | 1.083 | 1.093 | 1.087 | 1.087 | 1.087 | 1.087 | |
| C21–H41 | 1.089 | 1.099 | 1.093 | 1.092 | 1.092 | 1.091 | |
| C21–H42 | 1.089 | 1.098 | 1.093 | 1.092 | 1.092 | 1.09 | |
| C21–H43 | 1.090 | 1.100 | 1.094 | 1.092 | 1.092 | 1.092 | |
| C22–H44 | 1.089 | 1.100 | 1.093 | 1.095 | 1.095 | 1.093 | |
| C22–H45 | 1.089 | 1.099 | 1.093 | 1.093 | 1.093 | 1.092 | |
| C22–H46 | 1.094 | 1.104 | 1.098 | 1.095 | 1.095 | 1.098 | |
| N6–H47 | - | - | - | 1.000 | 1.026 | ||
| RMSDb | 0.022 | 0.028 | 0.029 | 0.013 | 0.019 | 0.011 | |