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Table 7 Quantum chemical data for MOFs under study

From: Experimental and theoretical studies of the efficiency of metal–organic frameworks (MOFs) in preventing aluminum corrosion in hydrochloric acid solution

Compound

MOF1

MOF1@TiO2

-EHOMO, eV

3.981

3.622

-ELUMO, eV

3.656

3.458

ΔE, eV

0.325

0.164

IP, eV

3.981

3.622

EA, eV

3.656

3.458

\(\chi\), eV

3.8185

3.54

η, eV

0.1625

0.082

σ, eV

6.153846

12.19512

ω

44.86444

76.4122

∆N

9.789231

21.09756

ΔEback-donation

− 0.04063

− 0.0205

Dipole moment (Debye)

27.35

23.27

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BMC Chemistry

ISSN: 2661-801X

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