I want to determine if there are acid-base reaction or just hydrogen bond interaction between 2 organic molecules by Gaussian software. Can anyone help me on this problem? Thank you in advance.
You should optimize the complex with both reactants in a favorable position / orientation for the possible proton transfer to occur, with an appropriate level of theory and basis set. The final position of the hydrogen could provide an answer to your problem: if it stays on the acid it is H-bonding, and if it is transferred to the basis it is an acid-base reaction.
your results can be more accurate if you take the solvent into account (at least as a polarizable continuum) and if you compensate for basis set superposition error (either using a fairly large basis set or using the counterpoise scheme).
thank you Prof. Mário T. S. Rosado
If there are H-bonding and acid-base outputs, should I only keep the lowest energy one or all of them ?
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