Table 3 Calculated vertical excitation energies (in nm) of the possibletautomers (a - c), their singly protonated forms* (a+, a+O), andbound methanol molecule to the corresponding tautomers (a_MeOH,b_MeOH) obtained by the ZINDO and TD-DFT –B3LYP/6-31 G**methods
From: Tautomerism of4,4′-dihydroxy-1,1′-naphthaldazine studied byexperimental and theoretical methods
name | TDDFT | ZINDO |
|---|---|---|
a | 368.83 nm (f=1.01) | 354.18 nm (f=1.21) |
b | 393.30 nm (f=1.15) | 379.22 nm (f=1.41) |
c | 346.46 nm (f=0.15) | 344.28 nm (f=1.49) |
319.99 nm (f=0.80) | 257.12 nm (f=0.60) | |
a + | 528.25 nm (f=0.50) | 454.06 nm (f=1.05) |
373.62 nm (f=0.56) | ||
a+O | 575.49 nm (f=0.34) | 404.56 nm (f=0.85) |
349.21 nm (f=0.48) | ||
a_MeOH | 373.95 nm (f=0.98) | 355.95 nm (f=1.22) |
b_MeOH | 397.34 nm (f=1.16) | 381.71 nm (f=1.43) |