Journal of Theoretical Chemistry

Research Article

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

Table 1

Electronic energies differences between the reactants and transition state or products. For two to four water molecules, two conformations have been tested. The free energies are given relative to the most stable reactants.


Number of water molecules		Transition state	Products	Relative reactants free energy	Relative products free energy

0	in cam-B3lyp	15 kcal/mol	−4 kcal/mol		−3.4 kcal/mol
0	in wB97XD	15 kcal/mol	−4 kcal/mol		−3.1 kcal/mol

1	in cam-B3lyp	8 kcal/mol	−9 kcal/mol	0.7 kcal/mol	−8.7 kcal/mol
	in cam-B3lyp	4 kcal/mol	−10 kcal/mol		−10 kcal/mol
	in wB97XD	8 kcal /mol	−9 kcal/mol		−8.1 kcal/mol
	in wB97XD	6 kcal/mol	−9 kcal/mol	0.6 kcal/mol	−8.8 kcal/mol

2	in cam-B3lyp	+8 kcal/mol	−17 kcal/mol	1.8 kcal/mol	−11.2 kcal/mol
	in cam-B3lyp	+4 kcal/mol	−14 kcal/mol		−13.9 kcal/mol
	in wB97XD	+9 kcal/mol	−16 kcal/mol	1.1 kcal/mol	−13.2 kcal/mol
	in wB97XD	+7 kcal/mol	−11 kcal/mol		−14.4 kcal/mol

3	in cam-B3lyp	+5 kcal/mol	−17 kcal/mol	1.9 kcal/mol	−13.5 kcal/mol
	in cam-B3lyp	+6 kcal/mol	−17 kcal/mol		−12.8 kcal/mol
	in wB97XD	+9 kcal/mol	−16 kcal/mol	0.5 kcal/mol	−14.7 kcal/mol
	in wB97XD	+9 kcal/mol	−19 kcal/mol		−15. kcal/mol

4	in cam-B3lyp	+1.6 kcal/mol	−21 kcal/mol	0.6 kcal/mol	−18.1 kcal/mol
	in cam-B3lyp	+4 kcal/mol	−21 kcal/mol		−17.2 kcal/mol
	in wB97XD	+3 kcal/mol	−21 kcal/mol	1 kcal/mol	−17.4 kcal/mol
	in wB97XD	+9 kcal/mol	−21 kcal/mol		−17.6 kcal/mol

6	in cam-B3lyp	No barrier	−24 kcal/mol
	in cam-B3lyp	No barrier	−20 kcal/mol
	in wB97XD		−23 kcal/mol
	in wB97XD		−21 kcal/mol