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The value of the equilibrium constant for the formation of a 1:1 complex, such as a host-guest species, may be calculated with a dedicated spreadsheet application, Bindfit: [4] In this case step 2 can be performed with a non-iterative procedure and the pre-programmed routine Solver can be used for step 3.
The Van 't Hoff equation relates the change in the equilibrium constant, K eq, of a chemical reaction to the change in temperature, T, given the standard enthalpy change, Δ r H ⊖, for the process. The subscript r {\displaystyle r} means "reaction" and the superscript ⊖ {\displaystyle \ominus } means "standard".
At 298 K, a reaction with ΔG ‡ = 23 kcal/mol has a rate constant of k ≈ 8.4 × 10 −5 s −1 and a half life of t 1/2 ≈ 2.3 hours, figures that are often rounded to k ~ 10 −4 s −1 and t 1/2 ~ 2 h. Thus, a free energy of activation of this magnitude corresponds to a typical reaction that proceeds to completion overnight at room ...
The decrease in zero-point energy due to deuterium substitution will then be more important for R'–H than for R–H, and R'–D will be stabilized more than R–D, so that the equilibrium constant K D for R' + D–R ⇌ R'–D + R is greater than K H. This is summarized in the rule the heavier atom favors the stronger bond. [19]
The fractional extent of the reaction (i.e. the percentage change in concentration of a measurable species) depends on the molar enthalpy change (ΔH°) between the reactants and products and the equilibrium position. If K is the equilibrium constant and dT is the change in temperature then the enthalpy change is given by the Van 't Hoff equation:
The thermodynamic equilibrium constant, K ⊖, for the equilibrium + can be defined [15] as = {} {} {} where {ML} is the activity of the chemical species ML etc. K ⊖ is dimensionless since activity is dimensionless. Activities of the products are placed in the numerator, activities of the reactants are placed in the denominator.
Equilibrium constants are defined in terms of fugacity. If the gases are at sufficiently low pressure that they behave as ideal gases, the equilibrium constant can be defined as a quotient of partial pressures. An example of gas-phase equilibrium is provided by the Haber–Bosch process of ammonia synthesis.
Firstly, equilibrium constants are determined at a number of different ionic strengths, at a chosen temperature and particular background electrolyte. The interaction coefficients are then determined by fitting to the observed equilibrium constant values. The procedure also provides the value of K at infinite dilution. It is not limited to ...