Interaction

curated

Interaction Scheme

Molecule

Untitled
2,3-Diazabicyclo[2.2.1]-hept-2-ene

Host

Beta cd
β-CD

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 241.0 ± 27.0 M-1
Kd =
logKa = 2.38 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -13.6 ± 0.28 -3.25 ± 0.07
ΔH = -14.6 ± 0.3 -3.49 ± 0.07
-TΔS = 1.0 ± 0.6 0.24 ± 0.14
J mol-1 K-1 cal mol-1 K-1
ΔS = -3.4 ± 2.0 -0.8 ± 0.5
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
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 2025, 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 2,3-Diazabicyclo[2.2.1]-hept-2-ene (0.08298755186721991 M) and β-CD (0 — 0.16597510373443983 M).