NDLI: Catenanes from catenanes: quantitative assessment of cooperativity in dynamic combinatorial catenation

Content Provider	Semantic Scholar
Author	Li, Jianwei Nowak, Piotr Fanlo-Virgós, Hugo Otto, Sijbren
Copyright Year	2014
Abstract	A new azobenzene-based dithiol building block was developed which, upon oxidation, forms predominantly a [2]catenane consisting of two interlocked trimers. In the presence of cyclodextrin templates a series of [2] and [3]catenanes was formed instead. We developed a method that enabled estimating the equilibrium constants for catenation in all of these systems. The formation of the [3]catenanes is either cooperative or anticooperative, depending on the nature of the cyclodextrin. Using molecular dynamics simulations, we linked positive and negative cooperativity to, respectively, burying and exposure of hydrophobic surfaces upon catenation. Our results underline the importance of directly quantifying noncovalent interactions within catenanes, as the corresponding pseudo-rotaxane model systems were found to be poor predictors of binding interactions in the actual catenane.
Starting Page	4968
Ending Page	4974
Page Count	7
File Format	PDF HTM / HTML
DOI	10.1039/C4SC01998A
Volume Number	5
Alternate Webpage(s)	http://www.rsc.org/suppdata/sc/c4/c4sc01998a/c4sc01998a1.pdf
Alternate Webpage(s)	https://www.rug.nl/research/portal/files/54875869/c4sc01998a.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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