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Encapsulation and Dynamic Behavior of Two H2 Molecules in an Open-Cage C70

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Institute for Chemical Research, Kyoto University, and PRESTO, Japan Science and Technology Agency (JST), Uji, Kyoto 611-0011, Japan
†Kyoto University.
‡PRESTO, JST.
§Present address; Department of Environmental and Biotechnological Frontier Engineering, Fukui University of Technology, Gakuen, Fukui 910-8505, Japan.
Cite this: J. Am. Chem. Soc. 2008, 130, 21, 6702–6703
Publication Date (Web):April 30, 2008
https://doi.org/10.1021/ja801753m
Copyright © 2008 American Chemical Society

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    Abstract

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    An open-cage C70 derivative having a 13-membered ring opening (2) was synthesized by a three-step reaction; thermal reaction of C70 with a pyridazine derivative, oxidative cleavage of the C═C double bond, and insertion of a sulfur atom to the opening. The structure of 2 was determined by X-ray analysis. One H2 molecule was introduced into 2 to give H2@2 in 97% yield. Furthermore, two H2 molecules were encapsulated in 2 in 3% yield. The positional exchange of two H2 molecules inside 2 was clearly observed by the dynamic low-temperature NMR measurements.

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    Complete ref 13, experimental procedures, spectroscopic data, the results of calculations, and X-ray crystallographic data for 2 (CIF). This material is available free of charge via the Internet at http://pubs.acs.org.

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