Geometric parameters | BP86-D3 (BJ)/def2-TZVP (B97-3c)* | ||||||
Bond Lengths (Å) | HL1-Pd | HL1-Pt | HL1-Zn | HL2-Pd | HL2-Pt | HL2-Zn | |
M-N11 | 2.087 (2.092) | 2.066 (2.073) | 1.986 (1.995) | 1.962 (1.967) | 1.941 (1.939) | 1.997 (2.003) | |
M-O28 | 1.994 (1.999) | 1.997 (2.003) | 1.891 (1.899) | 1.961 (1.962) | 1.982 (1.980) | 1.886 (1.894) | |
M-Cl27 | 2.285 (2.306) | 2.294 (2.312) | 2.180 (2.198) | 2.286 (2.309) | 2.282 (2.299) | 2.155 (2.172) | |
M-C19 | / | / | 2.616 (2.637) | / | / | / | |
M-N17 | 2.072 (2.089) | 2.032 (2.043) | / | / | / | / | |
Bond Angles (˚) | |||||||
O28-M-N11 | 88.3 (87.2) | 90.3 (89.6) | 98.4 (98.2) | 92.5 (91.7) | 92.4 (92.5) | 97.4 (97.3) | |
N11-M-Cl27 | 175.9 (175.5) | 176.6 (176.5) | 117.4 (118.4) | 104.5 (104.8) | 108.7 (108.6) | 117.3 (118.0) | |
Cl27-M-N17 | 89.6 (89.5) | 91.1 (90.7) | / | / | / | / | |
O28-M-N17 | / | / | / | / | / | / | |
C19-M-O28 | / | / | / | / | / | / | |
Dihedral Angles (˚) | |||||||
O28-M-Cl27-N11 | 67.8 (58.3) | 82.6 (78.6) | 140.2 (137.7) | 179.0 (176.9) | −178.9 (−180.0) | 147.7 (142.2) | |
O28-M-Cl27-N17 | 178.0 (178.0) | 178.4 (178.1) | / | / | / | / | |
Cl27-M-N17-N11 | 176.1 (176.1) | 176.6 (176.5) | / | / | / | / | |
Cl27-M-C19-N11 | / | / | 117.5 (118.4) | / | / | / | |