Jump to main content
Jump to site search

Issue 29, 2014
Previous Article Next Article

Theoretical predictions of isotope effects versus their experimental values for an example of uncatalyzed hydrolysis of atrazine

Author affiliations

Abstract

Kinetic 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.

Graphical abstract: Theoretical predictions of isotope effects versus their experimental values for an example of uncatalyzed hydrolysis of atrazine

Back to tab navigation

Supplementary files

Article information


Submitted
03 Mar 2014
Accepted
30 May 2014
First published
02 Jun 2014

This article is Open Access

Phys. Chem. Chem. Phys., 2014,16, 15164-15172
Article type
Paper

Theoretical predictions of isotope effects versus their experimental values for an example of uncatalyzed hydrolysis of atrazine

A. Grzybkowska, R. Kaminski and A. Dybala-Defratyka, Phys. Chem. Chem. Phys., 2014, 16, 15164 DOI: 10.1039/C4CP00914B

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements