Theoretical Studies of Substituent and Solvation Effects on Protonation Equilibria of Benzaldehydes

초록

The effect of substituent on the protonation equilibria of benzaldehydes (A+H+ <--> AH+, where A and AH+ represent benzaldehyde and its protonated form) in the gas-phase and in solution has been investigated theoretically at the MP2/6-31G*//MP2/6-31G* level applying various solvation (Onsager, IPCM and SCIPCM) models. The absolute as well as relative DG0 (or log K) values of the gas-phase MP2 results are in good agreement with the experimental values.