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Table 4 Quantum chemical reactivity parameters of the studied complexes

From: Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity

complex

EHOMO

ELUMO

EGAP

I

A

μ

χ

ω

η

σ

Schiff base (TSC)

− 5.306

− 1.415

3.891

5.306

1.415

3.360-

3.360

2.902

1.945

0.514

[Fe(TSC)2Cl2]

− 6.204

− 4.952

1.252

6.204

4.952

− 5.578

5.578

24.851

0.626

1.597

[Mn(TSC)2Cl2]

− 6.195

− 5.125

1.07

6.195

5.125

− 5.66

5.66

29.94

0.535

1.869

[Ni(TSC)2Cl2]

− 5.990

− 4.979

1.011

5.990

4.979

− 5.485

5.485

29.728

0.506

1.976

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BMC Chemistry

ISSN: 2661-801X

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