Theoretical data at B3LYP/Lanl2dz

Experimental [12] data in CDCl₃

Ligand

g-Cl

d-Cl

Ligand

RuCl₂(Nazpy)₂

H_α

9.23

9.91

9.59

8.41

8.87

H_β

7.66

8.07

7.76

7.12

7.72

H_g

8.26

8.67

8.50

7.81

8.43

H_d

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