Interaction

curated

Interaction Scheme

Molecule

Cyanide
Cyanide

Host

Me12bu
Me12BU

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5900.0 M-1
Kd =
logKa = 3.77
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -21.52 -5.14
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Deuterium Oxide 50.0 %
Acetonitrile-d3 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

A. E. Kaifer, V. Sindelar, P. Klán, J. Svec, W. Li, M. Dusek, K. Fejfarova, P. Stacko, E. Hudeckova, SupraBank 2024, Anion-Free Bambus[6]uril and Its Supramolecular Properties (dataset). https://doi.org/10.34804/supra.20210928386

Link: https://doi.org/10.34804/supra.20210928386
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. Svec, M. Dusek, K. Fejfarova, P. Stacko, P. Klán, A. E. Kaifer, W. Li, E. Hudeckova, V. Sindelar, Chem. Eur. J. 2011, 17, 5605–5612.

Link: https://doi.org/10.1002/chem.201003683
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Cyanide (0.003389830508474576 M) and Me12BU (0 — 0.006779661016949152 M).