Cooperative interaction of hydronium ion with an ethereally fenced hexaarylbenzene-based receptor: an NMR and theoretical study

0342393 - ÚMCH 2011 RIV US eng J - Journal Article
Kříž, Jaroslav - Toman, Petr - Makrlík, E. - Budka, J. - Shukla, R. - Rathore, R.
Cooperative interaction of hydronium ion with an ethereally fenced hexaarylbenzene-based receptor: an NMR and theoretical study.
Journal of Physical Chemistry A. Roč. 114, č. 16 (2010), s. 5327-5334. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/09/1478
Institutional research plan: CEZ:AV0Z40500505
Keywords : aromatic proton receptor * hydronium ions * complex exchange dynamics
Subject RIV: CD - Macromolecular Chemistry
Impact factor: 2.732, year: 2010

Using 1H and 13C NMR and DFT calculations, the structure and interactions of the symmetric ethereally fenced hexaarylbenzene receptor 1 with hydronium ions were studied. Both 1 and its equimolecular complex 1. H3O+ exhibit C3v symmetry. The binding constant is .eta. = 6.3, according to both proton and carbon NMR spectra. The correlation time of exchange of H3O+ was found to be 4.76 x 10-5 s. Such relatively fast exchange can be explained only by it being mediated by the excess water molecules present in the system.
Permanent Link: http://hdl.handle.net/11104/0005866