Journal of Spectroscopy / 2018 / Article / Tab 5

Research Article

4-Hydroxycoumarin Derivative: N-(diphenylmethyl)-2-[(2-oxo-2H-chromen-4-yl)oxy]acetamide Interaction with Human Serum Albumin

Table 5

The calculated global reactivity properties of the coumarin derivative molecule.

Global reactivity descriptorsDFT (SP) of the coumarin derivativeDFT (SP) of the cocrystal drug
Active siteActive site
Energy (eV)Energy (eV)

Band gap of LUMO-HOMO4.8574.825
HOMO energy−6.501−7.245
LUMO energy−1.644−2.422
Ionization potential I = −EHOMO6.5017.245
Electron affinity A = −ELUMO1.6442.422
Global hardness η = (IA)/24.8574.823
Electrophilicity ω = µ2/2η6.8299.688
Electronegativity X = I + A/28.1459.667

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