Issue 29, 2023

The use of molecular electronic structure methods to investigate mechanically interlocked molecules

Abstract

Mechanically interlocked molecules (MIMs) show several applications as molecular machines, catalysts, and appear as potential structures for ion recognition. Importantly, the understanding of the nature of the mechanical bonds that support the interaction between the non-interlocked components of MIMs is still a poorly explored topic in the literature. Important discoveries in the field of MIMs have been made using molecular mechanics (MM) and, in particular, molecular dynamics (MD) methods. However, obtaining more accurate geometric and energetic parameters requires the use of molecular electronic structure methods. The present perspective highlights some studies of MIMs using density functional theory (DFT) or ab initio electron correlation methods. We expect that the studies highlighted here will show that such large structures can be studied with more precise approaches by selecting the model system to be studied by chemical intuition or supported by low scaling quantum mechanics methods. This will contribute to the elucidation of important properties to be used in the design of various materials.

Graphical abstract: The use of molecular electronic structure methods to investigate mechanically interlocked molecules

Supplementary files

Article information

Article type
Perspective
Submitted
18 май 2023
Accepted
03 юли 2023
First published
03 юли 2023

Phys. Chem. Chem. Phys., 2023,25, 19409-19421

The use of molecular electronic structure methods to investigate mechanically interlocked molecules

R. P. Orenha, G. F. Caramori, R. L. T. Parreira and A. Munoz-Castro, Phys. Chem. Chem. Phys., 2023, 25, 19409 DOI: 10.1039/D3CP02275G

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