Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods

We investigate ligand-exchange reactions of a biomimetic Co­(II)-based heterocubane complex in aqueous solution by means of various approaches for consideration of solvent effects. Static calculations based on geometry optimizations carried out in vacuum, with solvent continuum models, or with sever...

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Veröffentlicht in:	Journal of chemical theory and computation 2017-07, Vol.13 (7), p.3348-3358
Hauptverfasser:	Hodel, Florian H, Deglmann, Peter, Luber, Sandra
Format:	Artikel
Sprache:	eng
Schlagworte:	Biomimetics Computer simulation Continuum modeling Density functional theory Exchanging Ligands Molecular chains Molecular dynamics Solvation Solvents
Online-Zugang:	Volltext
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