Table 1 Some selected bond lengths for investigated compounds obtained from DFT/6-311G + + (p,d) in non-protonated and protonated form in gas phase.
Bond length(Å) | Compound 1 | Compound 2 | Compound 3 | |||
|---|---|---|---|---|---|---|
Gas | Protonated | Gas | Protonated | Gas | protonated | |
C(1)–N(2) | 1.35 | 1.353 | 1.349 | 1.353 | 1.323 | 1.327 |
C(1)–N(6) | 1.323 | 1.327 | 1.323 | 1.327 | 1.349 | 1.352 |
N(2)–C(3) | 1.325 | 1.319 | 1.327 | 1.319 | 1.344 | 1.334 |
C(3)–O(7) | – | – | 1.337 | 1.317 | – | – |
C(3)–O(8) | 1.340 | 1.314 | – | – | – | – |
C(3)–N(18) | – | – | – | – | 1.370 | 1.362 |
C(5)–N(6) | 1.344 | 1.334 | 1.345 | 1.334 | 1.326 | 1.320 |
C(5)–O(8) | – | – | – | – | 1.338 | 1.312 |
C(5)–N(19) | – | – | – | – | – | – |
C(5)–N(25) | 1.369 | 1.362 | 1.369 | 1.362 | – | – |
O(7)–C(8) | – | – | 1.449 | 1.455 | – | – |
O(8)–C(9) | 1.447 | 1.461 | 1.447 | 1.466 | ||
C(14)–O(15) | – | – | 1.218 | 1.224 | – | – |
C(14)–N(16) | – | – | 1.364 | 1.357 | – | – |
C(15)–O(16) | 1.205 | 1.206 | – | – | 1.207 | 1.209 |
C(15)–O(17) | 1.355 | 1.347 | – | – | 1.347 | 1.337 |
O(17)–C(36) | – | – | – | – | 1.454 | 1.461 |
C(19)–N(24) | 1.316 | 1.341 | – | – | 1.315 | 1.341 |
N(18)–N(24) | – | – | – | – | 1.377 | 1.375 |
N(24)–N(25) | 1.377 | 1.374 | – | – | – | – |
N(25)–C(26) | 1.425 | 1.436 | – | – | – | – |
N(18)–C(25) | – | – | – | – | 1.425 | 1.436 |
N(19)–N(25) | – | – | 1.377 | 1.376 | – | – |
N(19)–C(26) | – | – | 1.425 | 1.435 | – | – |
C(20)–N(25) | – | – | 1.316 | 1.339 | – | – |
