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The Hammett equation predicts the equilibrium constant or reaction rate of a reaction from a substituent constant and a reaction type constant. The Edwards equation relates the nucleophilic power to polarisability and basicity. The Marcus equation is an example of a quadratic free-energy relationship (QFER). [citation needed]
In physical chemistry and chemical engineering, extent of reaction is a quantity that measures the extent to which the reaction has proceeded. Often, it refers specifically to the value of the extent of reaction when equilibrium has been reached.
An alternative to free-energy perturbation for computing potentials of mean force in chemical space is thermodynamic integration. Another alternative, which is probably more efficient, is the Bennett acceptance ratio method. Adaptations to FEP exist which attempt to apportion free-energy changes to subsections of the chemical structure. [5]
The free energy change, dG r, can be expressed as a weighted sum of change in amount times the chemical potential, the partial molar free energy of the species. The chemical potential, μ i, of the ith species in a chemical reaction is the partial derivative of the free energy with respect to the number of moles of that species, N i
Le Chatelier–Braun principle analyzes the qualitative behaviour of a thermodynamic system when a particular one of its externally controlled state variables, say , changes by an amount , the 'driving change', causing a change , the 'response of prime interest', in its conjugate state variable , all other externally controlled state variables remaining constant.
where A and B are reactants C is a product a, b, and c are stoichiometric coefficients,. the reaction rate is often found to have the form: = [] [] Here is the reaction rate constant that depends on temperature, and [A] and [B] are the molar concentrations of substances A and B in moles per unit volume of solution, assuming the reaction is taking place throughout the volume of the ...
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The concentrations of the complexes are derived from the free concentrations via the chemical model. Some authors [5] [6] include the free reactant terms in the sums by declaring identity (unit) β constants for which the stoichiometric coefficients are 1 for the reactant concerned and zero for all other reactants. For example, with 2 reagents ...