Dear Mr. Baptista, and others, Thank you for your advice. I was not aware of the constant pH-simulation technique up to now and I will remember the given remarks in the future. Would be desirable to have sometimes comments on any topic of such quality as that remark of Mr. Baptista. I was especially thinking about transition states and the time-dependent processes of deprotonation and protonation , but that's not the case in the given schemes (as far as I have understood now). Next time, I will not try to involve too much in such a discussion with other people, who have much more experience in this field.
Bests, Emanuel
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