Interaction of hydronium ion with dibenzo-18-crown-6: NMR, IR, and theoretical study

0314321 - ÚMCH 2009 RIV US eng J - Journal Article
Kříž, Jaroslav - Dybal, Jiří - Makrlík, E. - Budka, J.
Interaction of hydronium ion with dibenzo-18-crown-6: NMR, IR, and theoretical study.
[Interakce hydroniového iontu s dibenzo-18- crownem-6: NMR, IR a teoretická studie.]
Journal of Physical Chemistry A. Roč. 112, č. 41 (2008), s. 10236-10243. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR 1ET400500402
Institutional research plan: CEZ:AV0Z40500505
Keywords : dibenzo-18-crown-6 * hydronium ion * NMR * FTIR * DFT
Subject RIV: CD - Macromolecular Chemistry
Impact factor: 2.871, year: 2008

Interaction of dibenzo-18-crown-6 (DBC) with H₃O+ (HP) in nitrobenzene-d₅ and dichloromethane-d₂ was studied using ¹H and ¹³C NMR spectra and relaxations, FTIR spectra and quantum chemical – DFT calculations. NMR shows that the DBC.HP complex is in a dynamic equilibrium with the reactants, the equilibrium constant K being 0.66x10³, 1.16x10⁴, and 1.03x10⁴ L.mol^-1 in CD₂Cl₂, nitrobenzene, and acetonitrile, respectively.

Interakce dibenzo-18-crownu-6 (DBC) s H3O+ (HP) v nitrobenzenu-d5 a dichlormethanu-d2 byla studována pomocí 1H and 13C NMR spekter a relaxací, FTIR spekter a kvantově-chemických DFT výpočtů. NMR ukazuje, že DBC.HP komplex je v dynamické rovnováze s reaktanty, přičemž rovnovážná konstanta K je rovna 0.66x103, 1.16x104 a 1.03x104 L.mol-1 v CD2Cl2, nitrobenzenu a acetonitrilu.
Permanent Link: http://hdl.handle.net/11104/0004818