Table 2 Calculated relative energies (in kcal/mol) and dipole moments for themost stable conformers of the possible tautomeric forms of compound1 at the B3LYP/6-31 G** level (zero-point vibration energycorrection included)
From: Tautomerism of4,4′-dihydroxy-1,1′-naphthaldazine studied byexperimental and theoretical methods
Tautomer | Relative energies [kcal/mol] | Dipole moment [Debye] |
|---|---|---|
a-R1 | 0.00 | 0.00 |
a-R2 | 0.70 | 2.51 |
a-R3 | 1.43 | 0.00 |
b-R1 | 6.70 | 9.47 |
b-R2 | 6.08 | 9.30 |
b-R2 ′ | 7.21 | 8.69 |
b-R3 | 6.58 | 8.74 |
c | 21.78 | 0.38 |