Table 2 Calculated energies and properties of Chelate 1 and Chelate 2.

From: Folate-based binuclear Mn(II) chelates with 2,2’-bipyridine/1,10-phenanthroline as targeted anticancer agents for colon cancer cells

Property

Chelate 1

Chelate 2

E (a.u.)

-4576.2627

-4660.8134

HOMO (eV)

-2.7982

-2.4988

LUMO (eV)

-2.57150

-2.3372

Eg (eV)

0.2267

0.2422

Dipole moment (Debye)

13.3353

9.7929

I=-EHOMO

2.7982

2.4988

A=-ELUMO

2.5715

2.3372

χ= (I + A)/2

2.6848

2.4180

η= (I -A)/2

0.1134

0.0808

S = 1/2η

4.411

6.1881

µ= -χ

-2.6849

-2.418

ω = µ2/2η

31.7972

36.1802

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