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

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...

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Veröffentlicht in:	The Journal of chemical physics 2019-05, Vol.150 (20), p.204505-204505
Hauptverfasser:	Shenderovich, Ilya G., Denisov, Gleb S.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adducts Density functional theory Electric fields Geometry Hydrogen bonds NMR Nuclear magnetic resonance Parameters Solvent effect Solvents
Online-Zugang:	Volltext
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