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Table 6 Comparison of frontier orbital energies, electronegativity, hardness and softness of compounds (1–6)

From: Synthesis, crystal structure, Hirshfeld surface investigation and comparative DFT studies of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate

Parameter/compound

(1)

(2)

(3)

(4)

(5)

(6)

Present Study

[54]

[25]

[55]

[54]

[55]

EHOMO

 − 6.1148

 − 5.8849

 − 5.4942

 − 5.864

 − 5.9649

 − 5.989

ELUMO

 − 2.8763

 − 1.9700

 − 1.5863

 − 1.882

 − 2.0568

 − 2.170

∆E

3.2385

3.9149

3.9079

3.982

3.9081

3.819

I (eV)

6.1148

5.8849

5.4942

5.864

5.9649

5.989

A (eV)

2.8763

1.9700

1.5863

1.1882

2.0568

2.170

χ (eV)

4.4955

3.9274

3.5402

3.873

4.0109

4.0795

η (eV)

1.6192

1.9574

1.9539

1.911

1.9541

1.9095

S (eV) −1

0.3088

0.2543

0.2559

0.2511

0.2559

0.2618

Μ

 − 4.4955

 − 3.9274

 − 3.5402

 − 3.873

 − 4.0109

 − 4.0795