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Solvent effects on acid-base complexes. What is more important: A macroscopic reaction field or solute-solvent interactions?

Shenderovich, Ilya G. ; Denisov, Gleb S.



Abstract

Can the geometry of an acid-base complex in solution be reproduced in calculations using an implicit accounting for the solvent effect in the form of a macroscopic reaction field? The answer is, "Yes, it can." Is this field equal to the real electric field experienced by the complex in solution? The answer is, "No, it is not." How can the geometry be correct under wrong conditions? This question ...

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