Wydział Chemii / Faculty of Chemistry Przeglądanie wg słów kluczowych "DFT calculations"

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Tuning the lability of a series of Ru(II) polypyridyl complexes: a comparison of experimental-kinetic and DFT-predicted reaction mechanisms

Ćoćić, Dušan; Chrzanowska, Marta; Katafias, Anna; Puchta, Ralph; van Eldik, Rudi (Taylor and Francis, 2021)

This report deals with a comparison of experimentally obtained kinetic and activation parameter data, and theoretical DFT computations, in terms of mechanistic information on the water exchange and water displacement ...