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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 ...
A chemical reaction is able to manufacture a high-energy transition state molecule more readily when there is a stabilizing fit within the active site of a catalyst. The binding energy of a reaction is this energy released when favorable interactions between substrate and catalyst occur.
The transition state, represented by the double dagger symbol represents the exact configuration of atoms that has an equal probability of forming either the reactants or products of the given reaction. [5] The activation energy is the minimum amount of energy to initiate a chemical reaction and form the activated complex. [6]
The PES concept finds application in fields such as physics, chemistry and biochemistry, especially in the theoretical sub-branches of these subjects. It can be used to theoretically explore properties of structures composed of atoms, for example, finding the minimum energy shape of a molecule or computing the rates of a chemical reaction.
Energy profile diagram for kinetic versus thermodynamic product reaction. Thermodynamic reaction control or kinetic reaction control in a chemical reaction can decide the composition in a reaction product mixture when competing pathways lead to different products and the reaction conditions influence the selectivity or stereoselectivity.
In chemistry, transition state theory (TST) explains the reaction rates of elementary chemical reactions. The theory assumes a special type of chemical equilibrium (quasi-equilibrium) between reactants and activated transition state complexes. [1] TST is used primarily to understand qualitatively how chemical reactions take place.
In chemistry, a reaction coordinate [1] is an abstract one-dimensional coordinate chosen to represent progress along a reaction pathway. Where possible it is usually a geometric parameter that changes during the conversion of one or more molecular entities , such as bond length or bond angle .
The concept of a transition state has been important in many theories of the rates at which chemical reactions occur. This started with the transition state theory (also referred to as the activated complex theory), which was first developed around 1935 by Eyring, Evans and Polanyi, and introduced basic concepts in chemical kinetics that are still used today.