Issue 44, 2014
From the journal:

Chemical Communications

Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations†

Aurélie U. Ortiz,a   Anne Boutinb  and  François-Xavier Coudert*a  

* Corresponding authors

a Institut de Recherche de Chimie Paris, CNRS – Chimie ParisTech, 11 rue Pierre et Marie Curie, 75005 Paris, France
E-mail: fx.coudert@chimie-paristech.fr

b Département de Chimie, École normale supérieure, CNRS-ENS-UPMC, 24 rue Lhomond, 75005 Paris, France

Abstract

Based on first principles calculations, we predict and characterize the flexibility of two aluminium-based Metal–Organic Frameworks (MOFs), CAU-13 and NOTT-300. Both materials have a wine rack topology similar to that of MIL-53(Al), the archetypal breathing MOF, yet their flexibility has not been demonstrated so far.

Graphical abstract: Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

DOI
https://doi.org/10.1039/C4CC00734D
Article type
Communication
Submitted
27 Jan 2014
Accepted
04 Apr 2014
First published
07 Apr 2014

Chem. Commun., 2014,50, 5867-5870

Permissions

Request permissions

Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations

A. U. Ortiz, A. Boutin and F. Coudert, Chem. Commun., 2014, 50, 5867 DOI: 10.1039/C4CC00734D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements