Compound (I)

Optimized

Bond length (Å)

Energy gap (eV)

Dipole moment

(Debye)

C₃-N₁₂

N₁₂-N₁₃

N₁₃-N₁₄

N₁₄-C₁₅

N₁₄-C₂₅

Neutral (I)

1.41789

1.26449

1.34922

1.44238

1.42025

4.00008

1.9298

Oxidized (I⁺)

1.38408

1.27722

1.34994

1.42929

1.40725

3.70075

2.285758

0.9822

Compound (II)

Optimized

C₄-N₇

N₇-N₈

N₈-N₉

N₉-C₁₀

N₉-C₁₁

Neutral (II)

1.41658

1.27468

1.32211

1.47956

1.48170

4.43546

3.7448

Oxidized (II⁺)

1.36287

1.29564

1.28111

1.49882

1.49882

4.08171

2.8572

1.0643

Compound (III)

Optimized

C₉-N₈

N₈-N₇

N₇-N₆

N₆-C3

Neutral (III)

1.41478

1.27124

1.32340

1.45834

4.38104

5.9049

Oxidized (III⁺)

1.35984

1.31732

1.28022

1.45755

4.02729

2.91162

4.1937