Issue 64, 2016

Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods

Abstract

Recently, Diederich et al. synthesized the first supramolecular capsule with a well-defined four-point halogen bonding interaction [Angew. Chem., Int. Ed., 2015, 54, 12339]. This interesting system comprising about 400 atoms represents a challenging test case for accurate quantum chemical methods. We investigate it with our new density functional based composite method for structures and noncovalent interactions (PBEh-3c) as well as our standard protocol for supramolecular thermochemistry and give predictions for chemical modifications to improve the binding strength.

Graphical abstract: Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods

Supplementary files

Article information

Article type
Communication
Submitted
02 5月 2016
Accepted
29 6月 2016
First published
07 7月 2016

Chem. Commun., 2016,52, 9893-9896

Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods

R. Sure and S. Grimme, Chem. Commun., 2016, 52, 9893 DOI: 10.1039/C6CC03664C

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