Cubane Arrives on the Cucurbituril Scene

Warning

This publication doesn't include Institute of Computer Science. It includes Faculty of Science. Official publication website can be found on muni.cz.

Authors	JELINKOVA Kristyna SURMOVA Heda MATELOVA Alena ROUCHAL Michal PRUCKOVA Zdenka DASTYCHOVA Lenka NEČAS Marek VICHA Robert
Year of publication	2017
Type	Article in Periodical
Magazine / Source	Organic Letters
MU Faculty or unit	Faculty of Science
Citation
web	Full Text
Doi	https://doi.org/10.1021/acs.orglett.7b01029
Keywords	Cubane; Wales; Molecular dynamics
Description	Cubane, an intriguing chemical curiosity first studied in the early 1960s, has become a valuable structural motif and has recently been involved in the structures of a great number of prospective compounds. The first dicationic supramolecular guest 5 is prepared and derived from a 1,4-disubstituted cubane moiety, and its binding behavior toward cucurbit[n]urils (CBn) and cyclodextrins (CD) is studied. The bisimidazolium salt 5 forms 1:1 inclusion complexes with CB7, CB8, and beta-CD with the respective association constants (6.7 +/- 0.5) X 10(11) M-1, (1.5 +/- 0.2) X 109 M-1, and <10(2) M-1 in water. The solid-state structures of the 5@CB7 and 5@CB8 complexes are also reported.
Related projects:	Czech Infrastructure for Integrative Structural Biology