Table 6 Calculated energies of ligand, [CuL(H2O)Cl2], [NiL(H2O)Cl2], [VOL(H2O)OEt] and [ZnL(H2O)3NO3 ] complexes.

From: Synthesis and biological evaluation of ibuprofen/o-vanillin Schiff base complexes with anti-inflammatory, anti-proliferative and anti-SARS-COV-19 activities

 

E a

HOMO b

LUMO c

Egd

Dipole moment e

HL

-1151.369

-6.2500

-1.9454

4.3046

2.3594

[CuL(H2O)Cl]

-1883.292

-5.9729

-3.8746

2.0983

8.0952

[NiL(H2O)NO3]

-1676.525

-6.3381

-2.8550

3.4831

3.3776

[VOL(H2O)OEt]

-1527.886

-6.0821

-2.6869

3.3952

1.3773

[ZnL(H2O)3NO3]

-1764.863

-5.5032

-2.0139

3.4893

4.2750

  1. aE: the total energy (a.u.). bHOMO: highest occupied molecular orbital (eV).
  2. cLUMO: lowest unoccupied molecular orbital (eV).
  3. dEg = ELUMO- EHOMO (eV). e dipole moment (Debye).
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