Interaction

curated

Interaction Scheme

Molecule

Ba
Ba2+

Host

2.2.2 cryptand
[2.2.2]Cryptand

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.00⋅1012 ± 2.41⋅1012 M-1
Kd =
logKa = 12.0 ± NaN
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -68.5 ± NaN -16.37 ± NaN
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Potentiometry
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents methanol 95.0 %
water 5.0 %
Please find here information about the dataset this interaction is part of.
Citation:

J. M. Lehn, J. P. Sauvage, SupraBank 2024, Cryptates. XVI. [2]-Cryptates. Stability and selectivity of alkali and alkaline-earth macrobicyclic complexes (dataset). https://doi.org/10.34804/supra.20210928103

Link: https://doi.org/10.34804/supra.20210928103
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. M. Lehn, J. P. Sauvage, J. Am. Chem. Soc. 1975, 97, 6700–6707.

Link: https://doi.org/10.1021/ja00856a018
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Ba2+ (2.0e-11 M) and [2.2.2]Cryptand (0 — 4.0e-11 M).