A theoretical study on proton-gain behaviors of some azaindole derivatives

The acidities, relative stabilities (RS), nucleophlicities (η) and proton affinities (PA) of eleven azaindole molecules were determined in both gas and liquid phases using semi-empirical AM1, PM3 and PM5 methods. The calculated pK a values were compared with those of experimental pK a values to search a possible correlation. The protonation centres and protonation patterns were elucidated by taking into account of the best fitting results