Table 8. Summary of Relevant Zr–CH3 Parameters with the PBE Calculations in Brackets.
| d(Zr–C1) | charge (Bader) | charge (NBO) | bcp3 ρ(r) | WBI | NBI | δ (13C)/ppm | |
|---|---|---|---|---|---|---|---|
| 1A | 2.266 (2.259) | –0.3807 (−0.4389) | –1.1635 (−1.1780) | 0.09624 (0.09641) | 0.6656 (0.6928) | 0.8158 (0.8323) | 52.98 |
| 1B | 2.264 (2.263) | –0.3873 (−0.4332) | –1.1768 (−1.1898) | 0.09650 (0.09535) | 0.6502 (0.6716) | 0.8063 (0.8195) | 53.80 |
| 2A | 2.270 (2.267) | –0.3935 (−0.4166) | –1.1811 (−1.1881) | 0.09545 (0.09473) | 0.6469 (0.6685) | 0.8043 (0.8176) | 52.67 |
| 2B | 2.267 (2.260) | –0.3866 (−0.4246) | –1.1765 (−1.1880) | 0.09592 (0.09576) | 0.6495 (0.6754) | 0.8059 (0.8218) | 52.41 |
| 3A | 2.272 (2.272) | –0.4060 (−0.4313) | –1.1833 (−1.1959) | 0.09489 (0.09387) | 0.6397 (0.6594) | 0.7998 (0.8121) | 50.00 |
| 3B | 2.264 (2.259) | –0.4009 (−0.4285) | –1.1634 (−1.1665) | 0.09639 (0.09619) | 0.6633 (0.6932) | 0.8144 (0.8326) | 53.19 |
| 4A | 2.272 (2.271) | –0.3915 (−0.4286) | –1.1840 (−1.1981) | 0.09486 (0.09403) | 0.6404 (0.6620) | 0.8002 (0.8136) | 49.70 |
| 4B | 2.266 (2.263) | –0.3852 (−0.4156) | –1.1790 (−1.1917) | 0.09595 (0.09533) | 0.6468 (0.6725) | 0.8042 (0.8201) | 53.58 |
| 5A | 2.273 (2.269) | –0.3747 (−0.4197) | –1.1844 (−1.1938) | 0.09471 (0.09431) | 0.6392 (0.6646) | 0.7995 (0.8152) | 49.81 |
| 5B | 2.266 (2.263) | –0.3870 (−0.4277) | –1.1768 (−1.1795) | 0.09612 (0.09531) | 0.6500 (0.6811) | 0.8062 (0.8253) | 53.45 |
| 6A | 2.273 (2.273) | –0.3781 (−0.4086) | –1.16931–1.18742 | 0.09887 (0.09436) | 0.6474 (0.6720) | 0.8046 (0.8197) | 51.14 |
| 6B | 2.267 (2.266) | –0.3890 (−0.4205) | –1.18690–1.20497 | 0.09622 (0.09550) | 0.6344 (0.6604) | 0.7965 (0.8127) | 48.56 |
| IIA | 2.273 | –0.3942 (−0.4372) | –1.1846 (−1.1968) | 0.09473 (0.09443) | 0.6386 (0.6625) | 0.7992 (0.8139) | 49.34 |
| IIB | 2.264 | –0.3859 (−0.4301) | –1.1748 (−1.1865) | 0.09639 (0.09662) | 0.6505 (0.6815) | 0.8065 (0.8256) | 52.50 |