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 Mud 2016
Accepted
29 Kho 2016
First published
07 Maw 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

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