Model Studies of the Kinetics of Ester Hydrolysis under Stretching Force1. Issue 27 (17th May 2013)

• Record Type: Journal Article
• Authors: Akbulatov, Sergey; Tian, Yancong; Kapustin, Eugene; Boulatov, Roman
• Is Part Of: Angewandte Chemie international edition. Volume 52:Issue 27(2013)
• Page Start: 6992
• Page End: 6995
• Publication Date: 2013-05-17
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201300746
• Languages: English
• ISSNs: 1433-7851

Abstract

<abstract abstract-type="graphical" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <bold>Experiments and computations</bold> are reported of how stretching a polymer containing an ester moiety affects the kinetics of its basic hydrolysis (see picture). DFT computations of complete conformational ensembles of three homologous esters suggest that a stretching force stabilizes the tetrahedral intermediate and the second transition state (TS) but has no effect on the relative energy of the first TS.<boxed-text content-type="graphic" position="anchor" orientation="portrait"><graphic position="anchor" mimetype="image" xlink:href="ark:/27927/pgg22f1qs3z" orientation="portrait" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></boxed-text></p> </abstract>