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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 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]
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 ...
N i is the number of particles (or number of moles) composing the ith chemical component. This is one form of the Gibbs fundamental equation. [10] In the infinitesimal expression, the term involving the chemical potential accounts for changes in Gibbs free energy resulting from an influx or outflux of particles.
Conversion and its related terms yield and selectivity are important terms in chemical reaction engineering.They are described as ratios of how much of a reactant has reacted (X — conversion, normally between zero and one), how much of a desired product was formed (Y — yield, normally also between zero and one) and how much desired product was formed in ratio to the undesired product(s) (S ...
In electrochemistry, the Randles–Ševčík equation describes the effect of scan rate on the peak current (i p) for a cyclic voltammetry experiment. For simple redox events where the reaction is electrochemically reversible, and the products and reactants are both soluble, such as the ferrocene/ferrocenium couple, i p depends not only on the concentration and diffusional properties of the ...
Chemical potentials can be used to explain the slopes of lines on a phase diagram by using the Clapeyron equation, which in turn can be derived from the Gibbs–Duhem equation. [9] They are used to explain colligative properties such as melting-point depression by the application of pressure. [ 10 ]
The Taft equation is a linear free energy relationship (LFER) used in physical organic chemistry in the study of reaction mechanisms and in the development of quantitative structure–activity relationships for organic compounds. It was developed by Robert W. Taft in 1952 [2] [3] [4] as a modification to the Hammett equation. [5]