On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide Anion

Table 3

(a) Energies of occupied natural orbitals of reactants (in eV). (b) Energies of frontier orbitals of hydrated superoxide with the frozen geometry corresponding to the most stable reactants (in eV).

(a)

Number of water molecules	0	1	2	3	4	6	6 without barrier
Alpha	−5,05562	−5,14922	−5,17616	−5,26704	−5,80906	−5,31466	−6,14293
	−6,73175	−7,10344	−7,30725	−7,35405	−7,90831	−7,3886	−6,2349
	−7,24929	−7,28874	−7,48602	−7,61064	−8,23483	−7,80682	−6,37993
	−7,67676	−7,72002	−7,7358	−7,78124	−8,33633	−7,86777	−8,06994
	−7,70506	−7,77199	−7,79757	−7,84355	−8,35429	−8,03892	−8,46394
						−8,92134
Beta	−5,05562	−5,14976	−5,17643	−5,26677	−5,80906	−5,31439	−6,2134
	−6,28769	−6,66645	−7,0561	−7,18398	−7,7758	−7,3886	−6,37503
	−7,25065	−7,28847	−7,30725	−7,35432	−7,90831	−7,60139	−7,83621
	−7,67757	−7,72057	−7,73608	−7,77988	−8,33361	−7,80954	−8,19184
	−7,72601	−7,77526	−7,79811	−7,84355	−8,35075	−7,87049	−8,86937
						−8,92842
SOMO	−7,78396	−8,08355	−8,39592	−8,49578	−9,04488	−9,00515

(b)

	0	1	2	3	4	6	6 without barrier	6 without barrier
Alpha
HOMO	−6,16089	−6,54183	−6,96059	−7,06725	−7,32466	−7,40466	−8,80897	−9,18256
LUMO	3,40479	2,39584	2,08973	1,63587	1,4005	1,10445	1,39043	1,28513
Beta
HOMO	−5,70322	−6,08987	−6,51326	−6,6221	−6,8844	−6,95569	−8,41224	−8,80135
LUMO	0,55944	0,29632	−0,0068	−0,19428	−0,3072	−0,63263	−2,14823	−2,68644
SOMO	−7,29201	−7,59159	−7,93525	−8,06804	−8,24	−8,50585	−9,81655	−9,94662