Interaction

curated

Interaction Scheme

Molecule

Pdi bis%28et me2n et oh%29 2br
PDI-bis(Et-Me2N-EtOH).2Br

c = 200.0 µM

Host

Exbox
ExBox.4Cl

c ≈ 0.0 — 600.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.90⋅104 ± 3000.0 M-1
Kd =
logKa = 4.77 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.23 ± 0.13 -6.51 ± 0.03
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal iTC200
VCell = 200.0 𝜇L
VSyringe = 50.0 𝜇L
cmolecule = 200.0 𝜇M    cell
cpartner = 3000.0 𝜇M    syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, O. A. Scherman, F. Biedermann, I. Ghosh, A. I. Lazar, S. T. J. Ryan, J. Del Barrio, Y. Lan, R. J. Coulston, SupraBank 2024, Efficient Host–Guest Energy Transfer in Polycationic Cyclophane–Perylene Diimide Complexes in Water (dataset). https://doi.org/10.34804/supra.20220629451

Link: https://doi.org/10.34804/supra.20220629451
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. T. J. Ryan, J. Del Barrio, I. Ghosh, F. Biedermann, A. I. Lazar, Y. Lan, R. J. Coulston, W. M. Nau, O. A. Scherman, Journal of the American Chemical Society 2014, 136, 9053–9060.

Link: https://doi.org//10.1021/ja5032437
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of PDI-bis(Et-Me2N-EtOH).2Br (0.00033898305084745765 M) and ExBox.4Cl (0 — 0.0006779661016949153 M).