What question did this study set out to answer?

To calculate the relative aqueous electrode potential of 2,3-dicyanobenzoquinone using a thermodynamic cycle approach and evaluate sources of error relative to experimental values.

January 20, 1992International Journal of Quantum Chemistry

Theoretical calculation of electrode potentials: Electron‐withdrawing compounds

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Authors

SLSimon ListerUniversity of Sheffield CRChristopher A. ReynoldsUniversity of Essex WRW. Graham RichardsIP Australia

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Implication

Computational chemistry study reveals a 99 mV discrepancy between calculated and experimental electrode potentials for 2,3-dicyanobenzoquinone, suggesting potential inaccuracies in experimental data.

Key Points

To calculate the relative aqueous electrode potential of 2,3-dicyanobenzoquinone using a thermodynamic cycle approach and evaluate sources of error relative to experimental values.
Coupled gas-phase ab initio quantum chemical calculations with molecular dynamics free-energy perturbation simulations to compute relative hydration free energies.
Evaluated the sensitivity of calculations across different basis sets (such as 3-21G and 6-31G*), electron correlation levels, torsional parameters, and solvent-perturbed electrostatic charge sets.
The calculated aqueous electrode potential differed from experimental benchmark measurements by 99 mV.
Simulation accuracy depended heavily on torsional parameters and electrostatic potential-derived charge methods, with 3-21G and 6-31G* basis sets yielding the most consistent results.

Cite This Study

Lister et al. (1992) studied this question.

synapsesocial.com/papers/6aa22f3684bb7f62fd46ee5c https://doi.org/10.1002/qua.560410206

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Implication

Computational chemistry study reveals a 99 mV discrepancy between calculated and experimental electrode potentials for 2,3-dicyanobenzoquinone, suggesting potential inaccuracies in experimental data.

Theoretical calculation of electrode potentials: Electron‐withdrawing compounds

Discussion

Member takes

Implication

Key Points

Cite This Study

Theoretical calculation of electrode potentials: Electron‐withdrawing compounds

Discussion

Member takes

Implication

Key Points

Cite This Study

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