Table 3 DFT parameters of DS036 and DS038 compounds.

From: Corrosion mitigation characteristics of some novel organoselenium thiourea derivatives for acid pickling of C1018 steel via experimental and theoretical study

Compound

EHOMO (eV)

E LUMO (eV)

∆E (eV)

IE

EA

η

σ

χ

∆N

μ

Non-Protonated Form

DS036

− 5.33

− 1.66

3.67

5.33

1.66

1.84

0.54

3.50

0.36

3.51

DS038

− 4.56

− 1.61

2.75

4.56

1.61

1.48

0.68

3.09

0.60

4.15

Protonated Form

DS036

− 5.19

− 4.35

0.84

5.19

4.35

2.38

0.42

4.77

0.06

3.71

DS038

− 5.06

− 4.37

0.69

5.06

4.37

2.89

0.35

4.72

0.14

4.48

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