Table 4.
Summary of selected structural parameters related to azo-group atoms, for the compounds 1-4
| Compound | Method | Bond lengths | Angles | Torsions | |||||
|---|---|---|---|---|---|---|---|---|---|
| C-N | N=N | N-C | C-N=N | N=N-C | C-C-N=N | C-N=N-C | N=N-C-C | ||
| (E)-1 | AM1 | 1.4361 | 1.2313 | 1.4343 | 119.72 | 119.65 | 180 | 180 | 180 |
| PM3 | 1.4468 | 1.2319 | 1.4455 | 119.88 | 119.86 | 180 | 180 | 180 | |
| (Z)-1 | AM1 | 1.4417 | 1.2044 | 1.4409 | 129.46 | 129.39 | -139.327 | 2.241 | 45.313 |
| PM3 | 1.4520 | 1.2160 | 1.4524 | 127.08 | 127.05 | -121.345 | 0.218 | 77.109 | |
| (E)-2 | AM1 | 1.4363 | 1.2315 | 1.4332 | 119.68 | 119.73 | 180 | 180 | 180 |
| PM3 | 1.4471 | 1.2319 | 1.4452 | 119.78 | 119.90 | 169.061 | 179.896 | 174.997 | |
| (Z)-2 | AM1 | 1.4434 | 1.2042 | 1.4386 | 129.37 | 129.58 | -117.574 | 1.683 | 31.229 |
| PM3 | 1.4527 | 1.2161 | 1.4517 | 127.06 | 127.19 | -95.658 | 0.187 | 61.950 | |
| (E)-3 | AM1 | 1.4362 | 1.2302 | 1.4364 | 119.47 | 119.36 | 155.701 | 178.181 | -26.792 |
| PM3 | 1.4458 | 1.2313 | 1.4466 | 119.71 | 119.75 | -152.291 | -179.476 | 11.429 | |
| (Z)-3 | AM1 | 1.4427 | 1.2038 | 1.4427 | 128.80 | 128.99 | 122.991 | -2.975 | -50.910 |
| PM3 | 1.4511 | 1.2168 | 1.4522 | 127.43 | 127.53 | -111.732 | 0.896 | 48.897 | |
| (E)-4 | AM1 | 1.4390 | 1.2301 | 1.4344 | 118.50 | 120.22 | 41.406 | -177.189 | -1.464 |
| PM3 | 1.4476 | 1.2303 | 1.4482 | 119.48 | 119.75 | 45.337 | -179.005 | 15.011 | |
| (Z)-4 | AM1 | 1.4442 | 1.2037 | 1.4429 | 128.73 | 128.83 | 71.141 | 3.149 | 50.208 |
| PM3 | 1.4517 | 1.2168 | 1.4523 | 127.60 | 127.57 | 75.351 | 1.815 | 49.968 | |