Interaction Scheme

Molecule

Bis%28acetoxy%29iodate%28i%29
bis(acetoxy)iodate(I)

Host

Bn12bu1
Bn12BU

Indicator

Tetrabutylammonium methanesulfonate
Tetrabutylammonium methanesulfonate

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.30⋅107 M-1
Kd =
logKa = 7.11
T 30.0 °C 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.29 -9.87
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Chloroform-D
Please find here information about the dataset this interaction is part of.
Citation:

V. Sindelar, V. Havel, M. Nečas, M. Kandrnálová, Z. Kokan, SupraBank 2024, Hypervalent Iodine Based Reversible Covalent Bond in Rotaxane Synthesis (dataset). https://doi.org/10.34804/supra.20210928277

Link: https://doi.org/10.34804/supra.20210928277
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Kandrnálová, Z. Kokan, V. Havel, M. Nečas, V. Šindelář, Angew. Chem. Int. Ed. 2019, 58, 18182–18185.

Link: https://doi.org/10.1002/anie.201908953
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of bis(acetoxy)iodate(I) (1.5384615384615385e-06 M) and Bn12BU (0 — 3.076923076923077e-06 M).