20221220

•Plot potential energy curve of 7-Azaindole (7-AI) and formic acid.

method：TD-B3LYP/6-31+G(d,p)

Extracurricular reading：Theoretical study on the double proton transfer in a hetero-hydrogen-bonded dimer of 11-propyl-6H-indolo-[2,3-b]quinoline (6HIQ) and 7-azaindole (7AI)

eV=23.0609kcal/mol

singlet ts               triplet ts    excited state

normal:                                                                                                                          tautomer:               

data

Conclusion:

Easier to undergo ESIPT and proton transfer at room temperature.