Table 4 B3LYP/6-31 G** calculated energy differences (in kcal/mol)between the diol form a-R1 and the monoketo form b-R3 of compound 1,compared with the IEF-PCM (solvent methanol) and thesupermolecule-PCM calculations
From: Tautomerism of4,4′-dihydroxy-1,1′-naphthaldazine studied byexperimental and theoretical methods
Tautomer | Relative energies [kcal/mol] |
|---|---|
(a-b) | 6.58 |
(a-b)× MeOH | 6.09 |
(a-b) PCM | 2.40 |
(a-b)×MeOH PCM | 2.46 |