Interaction

curated

Interaction Scheme

Molecule

Iodide
I-

Host

Sbid 10903
Propanediurea Clip

Indicator

Untitled
Tetrabutylammonium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 18.9 M-1
Kd =
logKa = 1.28
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -7.41 -1.77
Comment
Relative binding constant. TBA competes for the anion.
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Dichloromethane-d2
Please find here information about the dataset this interaction is part of.
Citation:

V. Sindelar, M. Necas, T. Lizal, L. Ustrnul, SupraBank 2024, Propanediurea-Based Molecular Clips Bind Halide Anions: An Insight into the Mechanism of Cucurbituril Formation (dataset). https://doi.org/10.34804/supra.20210928100

Link: https://doi.org/10.34804/supra.20210928100
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

T. Lizal, L. Ustrnul, M. Necas, V. Sindelar, J. Org. Chem. 2016, 81, 8906–8910.

Link: https://doi.org/10.1021/acs.joc.6b01602
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of I- (1.0582010582010584 M) and Propanediurea Clip (0 — 2.1164021164021167 M).