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Table 9 Energies of frontier MOs, the energy gap and molecular descriptors computed at the level of AM1 and PM3 Hamiltonians for (1–4)

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

Compound

ϵLUMO, (eV)

ϵHOMO, (eV)

ΔE, (eV)

χ, (eV)

η, (eV)

ω, (eV)

(E)-1

AM1

-1.369

-8.818

7.449

5.093

3.724

3.483

PM3

-1.443

-8.927

7.484

5.185

3.742

3.592

(Z)-1

AM1

-1.397

-9.097

7.700

5.247

3.850

3.575

PM3

-1.344

-9.138

7.794

5.241

3.897

3.524

(E)-2

AM1

-1.536

-8.558

7.022

5.047

3.511

3.627

PM3

-1.457

-8.738

7.281

5.098

3.640

3.569

(Z)-2

AM1

-1.534

-8.834

7.300

5.184

3.650

3.681

PM3

-1.457

-8.940

7.483

5.199

3.741

3.611

(E)-3

AM1

-1.324

-8.783

7.459

5.053

3.729

3.424

PM3

-1.436

-9.001

7.565

5.218

3.782

3.600

(Z)-3

AM1

-1.366

-9.071

7.705

5.218

3.853

3.534

PM3

-1.363

-9.134

7.771

5.248

3.886

3.545

(E)-4

AM1

-1.355

-8.884

7.529

5.120

3.765

3.481

PM3

-1.332

-9.193

7.860

5.263

3.930

3.523

(Z)-4

AM1

-1.365

-9.136

7.771

5.250

3.885

3.548

PM3

-1.374

-9.177

7.803

5.276

3.901

3.567