Complexes

T1

T2

T3

T4

T5

T6

T7

T8

T9

T10

T11

T12

T13

T14

T15

T16

T17

T18

T19

T20

α-RuCl2(Azpy)2

E

−0.257

0.2

0.409

1.694

1.753

2.085

2.193

2.216

2.266

2.300

2.412

2.507

2.520

2.657

2.716

2.733

2.7661

2.821

2.900

3.068

−4829.47

6328.88

3030.09

731.99

707.14

594.77

565.3

559.45

547.2

539.02

513.98

494.48

491.96

466.59

456.43

453.66

448.22

439.56

427.5

404.09

f

−0.017

0.001

0

0.006

0

0.000

0.009

0.010

0.010

0.001

0.003

0.000

0.006

0.029

0.000

0.008

0.007

0.0001

0.006

0.001

Fac-Ru ( Azpy ) 3 2 +

E

0.372

0.487

0.726

0.762

0.894

1.246

1.731

1.798

1.892

1.9

2.089

2.256

2.408

2.473

2.521

2.556

2.581

2.592

2.673

2.795

3335.95

2544.31

1708.43

1626.57

1386.32

994.78

716.43

689.52

655.36

652.54

608.1

549.61

514.91

501.33

491.88

485.06

480.46

478.32

463.79

443.52

f

0.001

0

0

0.001

0.014

0.002

0.000

0.0003

0.003

0.001

0.002

0.002

0.005

0.005

0.019

0.005

0.000

0.003

0.000

0.002

Mer-Ru ( Azpy ) 3 2 +

E

0.0332

0.446

0.549

0.725

1.148

1.480

1.679

1.767

1.853

1.916

2.129

2.247

2.416

2.431

2.517

2.570

2.610

2.655

2.830

2.872

3736.05

2778.51

2257.76

1709.81

1080.4

837.63

738.48

701.78

669.1

647.24

582.34

551.64

513.25

510.09

492.66

482.35

474.94

466.93

438.17

431.66

f

0.000

0.000

0.002

0.000

0.008

0.003

0.000

0.005

0.001

0.000

0.000

0.003

0.027

0.001

0.003

0.000

0.000

0.001

0.000

0.002

Ru ( Bipy ) 3 2 +

E

0.114

0.192

0.405

0.430

0.997

1.022

1.212

1.310

1.608

1.624

1.808

1.866

1.927

2.756

3.153

3.153

3.240

3.260

3.274

3.367

1083

6451.11

3060.16

2885.42

1243.84

1213.3

1022.63

946.08

771.07

763.53

685.75

664.45

643.25

449.79

393.25

393.16

382.68

380.26

378.68

368.22

f

0.000

0.000

0.000

0.001

0.002

0.000

0.002

0.042

0.002

0.0005

0.011

0.001

0.002

0.117

0.000

0.000

0.024

0.004

0.001

0.000