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Table 1 Calculated quantum chemical properties for the most stable conformation of (ATC)

From: Synthesis, inhibition effects and quantum chemical studies of a novel coumarin derivative on the corrosion of mild steel in a hydrochloric acid solution

Function

Function values

EHOMO

7.909 eV

ELUMO

3.901 eV

EHOMO–ELUMO

−4.008 eV

f − max

0.164

f + max

0.093

Dipole Moment

4.959

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BMC Chemistry

ISSN: 2661-801X

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