Interaction

curated

Interaction Scheme

Molecule

6 7 diazabicyclo%283
6,7-diazabicyclo(3.2.2)non-6-ene

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.85⋅105 ± 2.00⋅104 M-1
Kd =
logKa = 5.77 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -32.92 ± 0.08 -7.87 ± 0.02
ΔH = -39.7 ± 0.3 -9.49 ± 0.07
-TΔS = 6.8 ± 0.3 1.63 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = -22.8 ± 1.0 -5.5 ± 0.2
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 VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water
Additives hydrochloric acid
pH 6.0
Please find here information about the dataset this interaction is part of.
Citation:

D. Guo, Y. Liu, W. M. Nau, V. D. Uzunova, K. I. Assaf, A. I. Lazar, SupraBank 2024, Inclusion of neutral guests by water-soluble macrocyclic hosts – a comparative thermodynamic investigation with cyclodextrins, calixarenes and cucurbiturils (dataset). https://doi.org/10.34804/supra.2021092882

Link: https://doi.org/10.34804/supra.2021092882
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D.-S. Guo, V. D. Uzunova, K. I. Assaf, A. I. Lazar, Y. Liu, W. M. Nau, Supramolecular Chemistry 2015, 28, 384–395.

Link: https://doi.org/10.1080/10610278.2015.1105374
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 6,7-diazabicyclo(3.2.2)non-6-ene (3.418803418803419e-05 M) and CB8 (0 — 6.837606837606838e-05 M).