Electrostatic origin of the catalytic effect of a supramolecular host catalyst.

ABSTRACT: The development of enzyme mimetic catalysts as well as the analysis of the catalytic effects of such catalysts has been a major challenge for synthetic chemists. One of the impressive examples of artificial catalysts has been the development of a highly charged host compound that provides a significant acceleration to the hydrolysis of orthoformates and other systems. However, the origin of the catalytic effect has not been quantified, and its origin remains somewhat unclear. The understanding of the corresponding supramolecular catalysis has thus become a major challenge, both in terms of computational modeling and in terms of the analysis of the corresponding acid-catalyzed reaction. Here we present a computer simulation study and kinetic analyses that reproduce the experimentally observ

SUBMITTER: Frushicheva MP 

PROVIDER: S-EPMC3536831 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature