Interaction

curated

Interaction Scheme

Molecule

Untitled
Phenanthrene

c = 0.0 — 2402.44 µM

Host

Exbox
ExBox.4PF6

c = 1000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1380.0 ± 16.0 M-1
Kd =
logKa = 3.14 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.92 ± 0.03 -4.28 ± 0.01
ΔH = -24.4 ± 0.1 -5.83 ± 0.02
-TΔS = 6.03 ± 0.1 1.44 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = -20.2 ± 0.3 -4.8 ± 0.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal VP-ITC
VCell = 1800.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 19700.0 𝜇M    syringe
cpartner = 1000.0 𝜇M    cell
Ninjection = 25
Vinjection = 10.0 𝜇L
Vinit = 10.0 𝜇L
Detailed information about the solvation.
Solvent System Single Solvent
Solvent acetonitrile
Please find here information about the dataset this interaction is part of.
Citation:

J. C. Barnes, M. Juríček, N. L. Strutt, M. Frasconi, S. Sampath, M. A. Giesener, P. L. McGrier, C. J. Bruns, C. L. Stern, A. A. Sarjeant, J. F. Stoddart, SupraBank 2025, ExBox: A Polycyclic Aromatic Hydrocarbon Scavenger (dataset). https://doi.org/10.34804/supra.20210928187

Link: https://doi.org/10.34804/supra.20210928187
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. C. Barnes, M. Juríček, N. L. Strutt, M. Frasconi, S. Sampath, M. A. Giesener, P. L. McGrier, C. J. Bruns, C. L. Stern, A. A. Sarjeant, et al., J. Am. Chem. Soc. 2012, 135, 183–192.

Link: https://doi.org/10.1021/ja307360n
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Phenanthrene (0.014492753623188406 M) and ExBox.4PF6 (0 — 0.028985507246376812 M).