Interaction

curated

Interaction Scheme

Molecule

Chloride
Cl-

Host

Untitled
1-methoxy-2,3,4,5,6-pentafluorocyclohexane

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 170.0 ± 10.0 M-1
Kd =
logKa = 2.23 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -12.73 ± 0.15 -3.04 ± 0.04
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Single Solvent
Solvent acetone
Please find here information about the dataset this interaction is part of.
Citation:

O. Shyshov, M. von Delius, K. A. Siewerth, SupraBank 2024, Evidence for anion-binding of all-cis hexafluorocyclohexane in solution and solid state (dataset). https://doi.org/10.34804/supra.20210928236

Link: https://doi.org/10.34804/supra.20210928236
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

O. Shyshov, K. A. Siewerth, M. von Delius, Chem. Commun. 2018, 54, 4353–4355.

Link: https://doi.org/10.1039/C8CC01797B
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Cl- (0.11764705882352941 M) and 1-methoxy-2,3,4,5,6-pentafluorocyclohexane (0 — 0.23529411764705882 M).