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Free-energy perturbation (FEP) is a method based on statistical mechanics that is used in computational chemistry for computing free-energy differences from molecular dynamics or Metropolis Monte Carlo simulations. The FEP method was introduced by Robert W. Zwanzig in 1954. [1]
In chemistry a donor number (DN) is a quantitative measure of Lewis basicity.A donor number is defined as the negative enthalpy value for the 1:1 adduct formation between a Lewis base and the standard Lewis acid SbCl 5 (antimony pentachloride), in dilute solution in the noncoordinating solvent 1,2-dichloroethane with a zero DN.
The Taft equation is often employed in biological chemistry and medicinal chemistry for the development of quantitative structure–activity relationships (QSARs). In a recent example, Sandri and co-workers [ 13 ] have used Taft plots in studies of polar effects in the aminolysis of β-lactams .
[7] [8] Ansylyn and Dougherty explained in simple terms how the group increments, or Benson increments, are derived from experimental calculations. [9] By calculating the ΔΔ f H between extended saturated alkyl chains (which is just the difference between two Δ f H values), as shown in the table, one can approximate the value of the C−(C ...
The bond valence method or mean method (or bond valence sum) (not to be mistaken for the valence bond theory in quantum chemistry) is a popular method in coordination chemistry to estimate the oxidation states of atoms. It is derived from the bond valence model, which is a simple yet robust model for validating chemical structures with ...
Migratory aptitude is the relative ability of a migrating group to migrate in a rearrangement reaction. [1] Migratory aptitudes vary in different reactions, depending on multiple factors. [2] In the Baeyer-Villiger reaction, the more substituted group, in general, migrates. [3]
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Symbolab is an answer engine [1] that provides step-by-step solutions to mathematical problems in a range of subjects. [2] It was originally developed by Israeli start-up company EqsQuest Ltd., under whom it was released for public use in 2011. In 2020, the company was acquired by American educational technology website Course Hero. [3] [4]