Triangular cyclic rotaxanes: Size, fluctuations, and switching properties

Triangular cyclic rotaxanes Size, fluctuations, and switching properties

We examine one of the simplest cyclic rotaxanes—a molecule made from three rods with variable length between 0 and L. This [3]rotaxane, unlike a traditional molecule, shows significant size and shape fluctuations. We quantify these using a number of different measures. In particular, we show that th...

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Bibliographic Details
Published in:Proceedings of the National Academy of Sciences - PNAS Vol. 115; no. 38; pp. 9367 - 9372
Main Authors: Reddy, Prithvi, Sevick, Edith M., Williams, David R. M.
Format: Journal Article
Language:English
Published: United States National Academy of Sciences 18-09-2018
Subjects:
Chemical bonds
Fluctuations
Molecules
Physical Sciences
Rods
Rotaxanes
SPECIAL FEATURE
Statistical mechanics
Switches
Switching
Triangles
cyclic molecules
statsitical mechanics
rotaxanes
random triangles
inclusions
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Summary:We examine one of the simplest cyclic rotaxanes—a molecule made from three rods with variable length between 0 and L. This [3]rotaxane, unlike a traditional molecule, shows significant size and shape fluctuations. We quantify these using a number of different measures. In particular, we show that the average angles are 100°, 52°, and 28° and the most populated lengths lie at L, 2L/3, and L/3. The triangles are usually obtuse. We discuss the area allowed within the triangle for inclusion compounds. Inspired by the linear rotaxane switches, we also consider the statistical mechanics of switching when stations with attractive interactions promote small-cycle areas.
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Author contributions: P.R., E.M.S., and D.R.M.W. designed research, performed research, and wrote the paper.
Edited by J. Fraser Stoddart, Northwestern University, Evanston, IL, and approved December 22, 2017 (received for review September 7, 2017)
ISSN:0027-8424
1091-6490
DOI:10.1073/pnas.1715790115