Table 10 Various quantum chemical parameters for the optimized structures of the studied molecules at B3LYP/6-311G(d,p) level of theory.

From: Theoretical and electrochemical performance of Quinazoline Schiff-base hybrid as levelling agents for C-steel electropolishing in acidic medium

Parameter

o-Cl-QA

m-CH3-QA

p-(CH3)2N-QA

E (Hardness)

 − 1484.9909

 − 1064.7269

 − 1159.3543

EHOMO (eV)

 − 6.5676

 − 6.3380

 − 6.8663

ELUMO (eV)

 − 1.7643

 − 1.6351

 − 1.6800

∆E (eV)

4.8032

4.7029

5.1864

IP (eV)

6.5676

6.3380

6.8663

EA (eV)

1.7643

1.6351

1.6800

χ (eV)

4.1660

3.9865

4.2732

µ (eV)

 − 4.1660

 − 3.9865

 − 4.2732

η (eV)

2.4016

2.3515

2.5932

σ (eV-1)

0.4164

0.4253

0.3856

ω (eV)

3.6132

3.3793

3.5208

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