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Table 3 Relative strain energy calculated for (E) isomer to (Z) isomer of azobenzene derivatives 1-4 by QM methods

From: Molecular structure and modeling studies of azobenzene derivatives containing maleimide groups

Compound

E rel , (kcal / mol)a)

AM1

PM3

MNDO

RHF / 6-31+G (d,p)

B3LYP / 6-31+G (d,p)

1

4.9695

-0.2508

-18.5492

-14.6837

-21.6789

2

6.0211

-1.7300

-1.9715

-16.8173

-22.3017

3

5.9791

-0.4281

-3.0078

-12.4247

-12.9393

4

6.8006

-1.4700

-3.1976

-14.3699

-12.5628

  1. a) Erel = EE - EZ = HE - HZ.