Table 5.
Selected bond lengths (in Å) and interatomic angles (in deg°) computed for (E)-1 ( C16H11N3O2) by QM methods and comparison with experimental values
| Geometry | Experima) | AM1 | PM3 | RHF 6-31+G (d,p) | B3LYP 6-31+G (d,p) |
|---|---|---|---|---|---|
| Bond | |||||
| 12N-13N | 1.2539 | 1.2313 | 1.2319 | 1.2183 | 1.2589 |
| 12N-11C | 1.4320 | 1.4343 | 1.4455 | 1.4192 | 1.4161 |
| 5N-1C | 1.4046 | 1.4329 | 1.4581 | 1.4021 | 1.4219 |
| 5N-4C | 1.4049 | 1.4330 | 1.4583 | 1.4023 | 1.4223 |
| 5N-6C | 1.4346 | 1.4108 | 1.4420 | 1.4356 | 1.4351 |
| 20O-4C | 1.2062 | 1.2302 | 1.2127 | 1.1864 | 1.2137 |
| 7C-9C | 1.3845 | 1.3876 | 1.3889 | 1.3864 | 1.3926 |
| 7C-6C | 1.3918 | 1.4143 | 1.4003 | 1.3916 | 1.4062 |
| 7C-24H | 0.9300 | 1.1024 | 1.0972 | 1.0666 | 1.0787 |
| 13N-14C | 1.4252 | 1.4360 | 1.4468 | 1.4216 | 1.4189 |
| 10C-8C | 1.3781 | 1.3889 | 1.3862 | 1.3805 | 1.3885 |
| 10C-11C | 1.396 | 1.4070 | 1.3994 | 1.3897 | 1.4042 |
| 10C-27H | 0.9300 | 1.1028 | 1.0972 | 1.0725 | 1.0837 |
| 8C-6C | 1.3893 | 1.4134 | 1.4033 | 1.3993 | 1.4117 |
| 9C-11C | 1.3874 | 1.4104 | 1.3997 | 1.3821 | 1.3992 |
| 9C-26H | 0.9300 | 1.1028 | 1.0973 | 1.0747 | 1.0855 |
| 14C-15C | 1.3879 | 1.4129 | 1.4012 | 1.3863 | 1.4025 |
| 14C-16C | 1.3952 | 1.4093 | 1.3992 | 1.3937 | 1.4072 |
| 21O-1C | 1.2044 | 1.2302 | 1.2099 | 1.1865 | 1.2138 |
| Angle | |||||
| 13N-12N-11C | 112.96 | 119.65 | 119.86 | 115.83 | 115.13 |
| 1C-5N-4C | 109.32 | 108.15 | 107.37 | 108.25 | 107.86 |
| 1C-5N-6C | 125.35 | 125.93 | 128.18 | 125.78 | 125.99 |
| 4C-5N-6C | 125.18 | 125.91 | 124.44 | 125.96 | 126.14 |
| 9C-7C-6C | 119.44 | 121.03 | 119.88 | 119.90 | 119.82 |
| 9C-7C-24H | 120.30 | 117.68 | 118.25 | 119.06 | 119.65 |
| 6C-7C-24H | 120.30 | 121.28 | 121.87 | 121.03 | 120.53 |
| 12N-13N-14C | 113.94 | 119.72 | 119.88 | 115.95 | 115.27 |
| 8C-10C-11C | 120.04 | 121.19 | 119.81 | 120.56 | 120.64 |
| 8C-10C-27H | 120.00 | 118.26 | 119.01 | 119.46 | 119.99 |
| 11C-10C-27H | 120.00 | 120.54 | 121.18 | 119.98 | 119.36 |
| 10C-8C-6C | 119.80 | 120.92 | 120.44 | 120.52 | 120.41 |
| 10C-8C-25H | 120.10 | 117.76 | 120.43 | 118.82 | 119.43 |
a) Experimental X-ray crystal data from (Rusu et al. 2011).