Reconstructing reactivity in dynamic host–guest systems at atomistic resolution: amide hydrolysis under confinement in the cavity of a coordination cage-Reference-Cited by-同舟云学术

Reconstructing reactivity in dynamic host–guest systems at atomistic resolution: amide hydrolysis under confinement in the cavity of a coordination cage

Published:2022 Issue:37 Volume:13 Page:11232-11245
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Delle Piane Massimo¹^ORCID,Pesce Luca²^ORCID,Cioni Matteo¹^ORCID,Pavan Giovanni M.¹²^ORCID

Affiliation:

1. Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy

2. Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland, Polo Universitario Lugano, Campus Est, Via la Santa 1, 6962 Lugano-Viganello, Switzerland

Abstract

Encapsulation of guests in metal–organic cages allows control over chemical reactivity. Focusing on the hydrolysis of amides, here we show an effective molecular simulation approach to reconstruct reactivity in host–guest systems in dynamic regimes.

Funder

H2020 European Research Council

Centro Svizzero di Calcolo Scientifico

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Partnership for Advanced Computing in Europe AISBL

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D2SC02000A

Reference59 articles.