Table 7 The calculated theoretical chemical parameters of MPBS at B3LYP/6-311G (d,p) basis set method.

From: Corrosion inhibition of mild steel in 1 M HCl by pyrazolone-sulfonamide hybrids: synthesis, characterization, and evaluation

Method

DFT/B3LYP/6–311 G (d,p)

Comp.

Parameters

EH (ev)

EL (ev)

E∆ (ev)

η (ev)

σ (ev)

ω (ev)

Dm (Debye)

T.N.C

N∆ (ev)

6a

 − 8.3198

 − 5.855

2.4645

1.2323

0.8115

40.224

6.0183

 − 4.3539

0.0361

6b

 − 8.0093

 − 5.856

2.1538

1.0769

0.9286

44.628

6.6146

 − 5.2936

0.0314

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