Table 7 The FMOs energies (eV), their energy difference (eV), and their corresponding parameters of the investigated compounds.

From: Design and synthesis of 1,2,3-triazole thiadiazole hybrids with in vitro and in silico evaluation of their anti-inflammatory and anti-alzheimer activities

Compounds

EHOMO

ELUMO

ΔE

η

S = 1/η

X

μ =—X

∆N = −μ/η

3a

− 0.2265

− 0.0768

0.1497

0.0748

13.3636

0.1516

− 0.1516

2.0265

3b

− 0.2250

− 0.0808

0.1442

0.0721

13.8667

0.1529

− 0.1529

2.1204

3c

− 0.2250

− 0.0840

0.1410

0.0705

14.1864

0.1545

− 0.1545

2.1915

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