On Mon, May 27, 2024, Abuhasan, Osama wrote:
>
>Many thanks for your replay, I actuality check the contacts between the
>host and guest; and the guest was stable inside the host.
It's harder than just looking a total energies: you need to try to figure
out why the protonated form is so energetically unstable, relative to the
deprotonated form. Is there some close contact when the proton is present?
What atoms of the host is it in contact with? Or is there some favorable
electrostatic contact in the deprotonated form?
>isn't weird that the shift in the pKa is the same comparing with the experimental values but with opposite sign.
I think this is a red herring, entirely dependent on looking a the pKa
shift. The computations don't know anything about shifts. Understanding
the (mis-)behavior in the complex seems key to me.
...dac
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Received on Tue May 28 2024 - 15:30:02 PDT
