Theoretical data at B3LYP/Lanl2dz | Experimental [12] data in CDCl3 | ||||
Ligand | g-Cl | d-Cl | Ligand | RuCl2(Nazpy)2 | |
Hα | 9.23 | 9.91 | 9.59 | 8.41 | 8.87 |
Hβ | 7.66 | 8.07 | 7.76 | 7.12 | 7.72 |
Hg | 8.26 | 8.67 | 8.50 | 7.81 | 8.43 |
Hd | 8.41 | 8.84 | 8.91 | 7.88 | 8.44 |
H1 | 6.86 | 6.66 | 7.94 | 6.70 | 7.11 |
H2 | 7.88 | 7.77 | 8.27 | 7.64 | 8.32 |
H3 | 7.72 | 7.83 | 8.03 | 7.92 | 8.08 |
H4 | 7.67 | 7.84 | 7.87 | 7.40 | 8.01 |
H5 | 8.00 | 7.89 | 7.89 | 7.52 | 7.90 |
H6 | 9.62 | 8.60 | 8.72 | 8.41 | 8.85 |