Table 7.
The optimized bond lengths, Å, and bond angles, degrees, for the ligand and complexes by using B3LYP/6-311G and B3LYP/LANL2DZ, respectively.
| Bond length (A°) | Ligand | Zr complex | V complex | Ru complex | Cd complex |
|
| |||||
| R (C3-C4) | 1.52898 | 1.53025 | 1.53629 | 1.52582 | 1.52634 |
| R (C4-O5) | 1.24188 | 1.26253 | 1.27911 | 1.27476 | 1.28799 |
| R (C4-N6) | 1.38249 | 1.39983 | 1.37457 | 1.37074 | 1.34966 |
| R (N6-N7) | 1.36156 | 1.38935 | 1.37457 | 1.41239 | 1.40204 |
| R (N7-C8) | 1.29829 | 1.30082 | 1.30634 | 1.30675 | 1.36844 |
| R (C8-C9) | 1.48124 | 1.46948 | 1.46238 | 1.47716 | 1.42294 |
| R (C9-C14) | 1.47007 | 1.47220 | 1.45316 | 1.46690 | 1.46884 |
| R (C14-O16) | 1.26148 | 1.27806 | 1.30469 | 1.26956 | 1.28209 |
| R (H30-N6) | 1.03165 | 1.02382 | 1.01981 | 1.01621 | 1.02071 |
| R (O16-M) | --- | 2.30401 | 1.97868 | --- | 2.22725 |
| R (N7-M) | --- | 2.45138 | 2.04808 | 2.04956 | 2.27958 |
| R (O5-M) | --- | 2.46681 | 2.05132 | 2.12299 | 2.29550 |
| R (O24-M) | --- | --- | --- | --- | 2.30836 |
| R (Cl-M) | --- | 2.50060 | --- | 2.47839 | --- |
| R (O38-M32) | --- | 1.81411 | 1.61500 | --- | --- |
| R (O49-M32) | --- | --- | 1.61500 | --- | --- |
| R (O49-V42) | --- | --- | 2.24487 | --- | --- |
| R (O23-Zr32) | --- | 2.09705 | --- | --- | --- |
| R (O24-Zr32) | --- | 2.10093 | --- | --- | --- |
| R (O23-Zr25) | --- | 2.25072 | --- | --- | --- |
| R (O24-Zr25) | --- | 2.28531 | --- | --- | --- |
|
| |||||
| Bond angles, degrees | |||||
|
| |||||
| A (O16-C14-C9) | 124.823 | 123.549 | 123.571 | 125.425 | 123.971 |
| A (C14-C9-C8) | 127.301 | 120.637 | 122.951 | 117.688 | 123.121 |
| A (C9-C8-N7) | 136.152 | 119.512 | 121.269 | 128.038 | 125.348 |
| A (C8-N7-N6) | 123.820 | 122.388 | 119.179 | 121.058 | 115.514 |
| A (N7-N6-C4) | 119.717 | 114.193 | 112.913 | 117.042 | 118.976 |
| A (N6-C4-O5) | 125.039 | 118.233 | 117.812 | 119.976 | 121.413 |
| A (N6-C4-C3) | 112.721 | 117.986 | 118.781 | 118.408 | 117.475 |
| A (C4-C3-N2) | 108.710 | 108.786 | 108.342 | 108.607 | 113.703 |
| A (H30-N6-N7) | 118.934 | 122.793 | 119.034 | 120.689 | 122.445 |
| A (O16-M-N7) | --- | 69.500 | 86.972 | --- | 77.842 |
| A (O5-M-N7) | --- | 63.039 | 76.570 | 79.073 | 72.433 |
| A (O5-M-O24) | --- | --- | --- | --- | 102.185 |
| A (C14-O16-M) | --- | 117.963 | 126.871 | --- | 137.572 |
| A (-C8-N7-M) | --- | 124.857 | 127.103 | 128.034 | 132.095 |
| A (Cl45-M-Cl44) | --- | 106.169 | --- | 96.098 | --- |
| A (Cl45-Ru-O5) | --- | --- | --- | 174.603 | --- |
| A (O16-V32-O38) | --- | --- | 113.912 | --- | --- |
| A (V32-O49-V42) | --- | --- | 120.827 | --- | --- |
| A (Zr32-O23-Zr25) | --- | 106.677 | --- | --- | --- |