Comp.

HOMO (ev)

LUMO (ev)

∆E

Η

Σ

Χ

μ

Ω

ΔNmax

3-APy

−4.559

−1.670

2.889

1.444

0.692

−3.115

3.12

3.358

2.156

3-APy-NiCl₂ (1:6)

−1.629

−1.165

0.464

0.232

4.310

−1.397

1.40

4.206

6.022

3-APy-Cu Cl₂ (1:2)

−4.032

−3.397

0.635

0.318

3.149

−3.715

3.72

21.728

11.699

3-APy-Cu(Ac)₂ (1:2)

−4.377

−3.883

0.494

0.247

4.048

−4.130

4.13

34.528

16.721

3-APy-Zn Cl₂ (1:2)

−3.513

−3.362

0.151

0.076

13.245

−3.438

3.44

78.254

45.529