Antioxidant of Trans-Resveratrol: A Comparison between OH and CH Groups Based on Thermodynamic Views

Table 2

Chemical reactivity indices obtained using the DFT method in gas, acetone methanol, and water media at B3LYP/6-311++G(d, p) level of theory.

No	η (eV)	χ (eV)	µ (eV)	IPo (eV)	EA (eV)	ɷ (eV)			Polarizability (au)	εHOMO (eV)	εLUMO (eV)
						ω	ω^+	ω^−
Gas	1.979	3.639	−3.639	5.618	1.661	3.347	1.775	5.414	211.276629	−5.618	−1.661
Acetone	1.972	3.759	−3.759	5.731	1.786	3.581	1.948	5.707	283.699045	−5.731	−1.786
Methanol	1.975	3.762	−3.762	5.737	1.788	3.584	1.950	5.712	286.390126	−5.737	−1.788
Water	1.975	3.769	−3.769	5.744	1.794	3.596	1.959	5.728	289.156687	−5.744	−1.794