Issue 2, 2022

Quickstart guide to model structures and interactions of artificial molecular muscles with efficient computational methods

Abstract

Artificial molecular muscles (AMMs) represent an important group of molecular machines. Their theoretical treatment is challenging due to size, element composition, and complex interaction motifs. Moreover, experimentally determined structures often only yield insights into the covalent connectivity of atoms rather than their 3D structure. Accordingly, a reproducible computational modeling of such structures is complicated. In this work we present a standardized, mostly quantum chemical protocol on how to obtain reliable structures from scratch and to compute contraction free energies ΔGc for daisy-chain rotaxane AMMs efficiently. In this protocol, the recently developed force-field (GFN-FF) and extended tight-binding methods (GFNn-xTB) are employed. For comparison, dispersion-corrected density functional theory (DFT-D) based reference ΔGc were computed. In one case for which data are available, excellent agreement between theoretical and experimental ΔGc values within 1–2 kcal mol−1 is obtained.

Graphical abstract: Quickstart guide to model structures and interactions of artificial molecular muscles with efficient computational methods

Supplementary files

Article information

Article type
Communication
Submitted
13 Oct 2021
Accepted
29 Nov 2021
First published
02 Dec 2021

Chem. Commun., 2022,58, 258-261

Quickstart guide to model structures and interactions of artificial molecular muscles with efficient computational methods

J. Kohn, S. Spicher, M. Bursch and S. Grimme, Chem. Commun., 2022, 58, 258 DOI: 10.1039/D1CC05759F

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