Theoretical Study on Proton Transfer of
1,8-dihydroxy-2-naphthaldehyde
(66-aldehyde)
2015/05/26
Chia-Yu Peng (彭家瑜)
Prof. Wei-Ping Hu* (胡維平教授)
Figure 1. Two dimensional potential energy map of the ground state (S0) double proton transfer reaction and
reaction path (the solid pink circle) in the 1,8-Dihydroxy-2-naphthaldehyde system in CH3CN solvent by PCM
calculated at B3LYP/6-31+G(d,p) level. The energies (EB.O in kcal/mol) are relative to that of the normal form.
TA
N
N = normal form
TA = tautomer A
TB = tautomer B
TS = transition state
Figure 2. Two dimensional potential energy map of the 1st excited state (S1) double proton transfer reaction and
reaction path (the solid pink circle) in the 1,8-Dihydroxy-2-naphthaldehyde system in CH3CN solvent by PCM
calculated at TD-B3LYP/6-31+G(d,p) level. The energies (EB.O in kcal/mol) are relative to that of the normal form.
TB
TA
N
N = normal form
TA = tautomer A
TB = tautomer B
TS = transition state