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The Curtin–Hammett principle is a principle in chemical kinetics proposed by David Yarrow Curtin and Louis Plack Hammett.It states that, for a reaction that has a pair of reactive intermediates or reactants that interconvert rapidly (as is usually the case for conformational isomers), each going irreversibly to a different product, the product ratio will depend both on the difference in ...
Arrow pushing or electron pushing is a technique used to describe the progression of organic chemistry reaction mechanisms. [1] It was first developed by Sir Robert Robinson.In using arrow pushing, "curved arrows" or "curly arrows" are drawn on the structural formulae of reactants in a chemical equation to show the reaction mechanism.
Shoolery's rule, which is named after James Nelson Shoolery, is a good approximation of the chemical shift δ of methylene groups in proton nuclear magnetic resonance. We can calculate shift of the CH 2 protons in a A–CH 2 –B structure using the formula
c) The rate of reaction progress (product formation) is monitored over time by methods such as reaction progress calorimetry or may be obtained by taking the first derivative of (a). d) Describing the rate of reaction progress with respect to consumption of starting material spreads the data into a more informative distribution than observed in ...
In organic chemistry, a cross-coupling reaction is a reaction where two different fragments are joined. Cross-couplings are a subset of the more general coupling reactions. Often cross-coupling reactions require metal catalysts. One important reaction type is this:
PSRK is a group-contribution equation of state. This is a class of prediction methods that combines equations of state (mostly cubic) with activity coefficient models based on group contributions, such as UNIFAC. The activity coefficient model is used to adapt the equation-of-state parameters for mixtures by a so-called mixing rule.
The Lennard-Jones Potential is a mathematically simple model for the interaction between a pair of atoms or molecules. [3] [4] One of the most common forms is = [() ()] where ε is the depth of the potential well, σ is the finite distance at which the inter-particle potential is zero, r is the distance between the particles.
The functional form of the OPLS force field is very similar to that of AMBER: = + + += = = ([+ ()] + [ ()] + [+ ()] + [ ()]) = > (+) with the combining ...