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dc.contributor.authorGrzybkowska, Anna
dc.contributor.authorKamiński, Rafał
dc.contributor.authorDybała-Defratyka, Agnieszka
dc.date.accessioned2016-02-08T13:09:14Z
dc.date.available2016-02-08T13:09:14Z
dc.date.issued2014
dc.identifier.citationPhysical Chemistry Chemical Physics, Vol. 16, Issue 29, pages 15164-15172
dc.identifier.issn1463-9076
dc.identifier.otherISSN (online) 1463-9084
dc.identifier.urihttp://hdl.handle.net/11652/1146
dc.identifier.urihttp://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp00914b#!divAbstract
dc.description.abstractKinetic isotope effects are one of the most powerful experimental techniques for establishing the nature of a chemical process. However their interpretation very often seeks support from electronic structure calculations in order to get detailed information regarding the transition state which is not experimentally available. For an example of atrazine hydrolysis we have shown how the match between experimentally and theoretically determined magnitudes of carbon, nitrogen and chlorine kinetic isotope effects can be used to discuss the mechanism under different reaction conditions. Two different density functionals combined with the explicit presence of solvent molecules and a continuum solvation model revealed that although the reaction proceeds via the same concerted mechanism regardless of the reaction conditions the transition state structure for an acid and base-catalyzed pathway is different.en_EN
dc.language.isoenen_EN
dc.publisherRoyal Society of Chemistryen_EN
dc.relation.ispartofseriesPhysical Chemistry Chemical Physics, Vol. 16, Issue 29, 2014en_EN
dc.titleTheoretical predictions of isotope effects versus their experimental values for an example of uncatalyzed hydrolysis of atrazineen_EN
dc.typeArtykułpl_PL
dc.typeArticleen_EN


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