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In theoretical chemistry, an energy profile is a theoretical representation of a chemical reaction or process as a single energetic pathway as the reactants are transformed into products. This pathway runs along the reaction coordinate , which is a parametric curve that follows the pathway of the reaction and indicates its progress; thus ...
The reaction starting with [4+2] cycloaddition of CF 3 C≡CCF 3 at one of the furan moieties occurs in a concerted fashion via TS1 and represents the rate limiting step of the whole process with the activation barrier ΔG ‡ ≈ 23.1–26.8 kcal/mol. Gibbs free energy profile for the reaction between bis-dienes 3a-c and hexafluoro
Another example is the unimolecular nucleophilic substitution (S N 1) reaction in organic chemistry, where it is the first, rate-determining step that is unimolecular. A specific case is the basic hydrolysis of tert-butyl bromide (t-C 4 H 9 Br) by aqueous sodium hydroxide. The mechanism has two steps (where R denotes the tert-butyl radical t-C ...
In such cases, the momentum of the reaction trajectory from the reactants to the intermediate can carry forward to affect product selectivity. An example of such a reaction is the ring closure of cyclopentane biradicals generated from the gas-phase thermal decomposition of 2,3-diazabicyclo[2.2.1]hept-2-ene. [20] [21]
In 2020, it was announced that Google's AlphaFold, a neural network based on DeepMind artificial intelligence, is capable of predicting a protein's final shape based solely on its amino-acid chain with an accuracy of around 90% on a test sample of proteins used by the team.
An example of a simple chain reaction is the thermal decomposition of acetaldehyde (CH 3 CHO) to methane (CH 4) and carbon monoxide (CO). The experimental reaction order is 3/2, [4] which can be explained by a Rice-Herzfeld mechanism. [5] This reaction mechanism for acetaldehyde has 4 steps with rate equations for each step :