Table 7 The ionization energy, I, electron affinity, A, electronegativity, χ, global softness, S, chemical hardness, η, and chemical potential, μ, were calculated for the ligand and complexes.

From: Synthesis and biological evaluation of ibuprofen/o-vanillin Schiff base complexes with anti-inflammatory, anti-proliferative and anti-SARS-COV-19 activities

 

ionization potential I = -EHOMO

electron affinity A = -ELUMO

Electro-negativity

χ = (I + A)/2

chemical hardness

η = (I -A)/2

chemical softness S = 1/2η

chemical potential μ = -χ

Electrophilicity

ω = μ2/2η

HL

6.2500

1.9454

4.0977

2.1523

0.2323

-4.0977

3.9007

[CuL(H2O)Cl]

5.9729

3.8746

4.9237

1.0491

0.4766

-4.9237

11.5538

[NiL(H2O)NO3]

6.3381

2.855

4.5965

1.7415

0.2871

-4.5965

6.0660

[VOL(H2O)OEt]

6.0821

2.6869

4.3845

1.6976

0.2945

-4.3845

5.6621

[ZnL(H2O)3NO3]

5.5032

2.0139

3.7585

1.7446

0.2866

-3.7585

4.0486

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