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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 ...
As an example, consider the gas-phase reaction NO 2 + CO → NO + CO 2.If this reaction occurred in a single step, its reaction rate (r) would be proportional to the rate of collisions between NO 2 and CO molecules: r = k[NO 2][CO], where k is the reaction rate constant, and square brackets indicate a molar concentration.
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]
A chemical reaction is a process that leads to the chemical transformation of one set of chemical substances to another. [1] When chemical reactions occur, the atoms are rearranged and the reaction is accompanied by an energy change as new products are generated.
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 .
Some multistep reactions can also have apparent negative activation energies. For example, the overall rate constant k for a two-step reaction A ⇌ B, B → C is given by k = k 2 K 1, where k 2 is the rate constant of the rate-limiting slow second step and K 1 is the equilibrium constant of the rapid
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.
Hess's law states that the change of enthalpy in a chemical reaction is the same regardless of whether the reaction takes place in one step or several steps, provided the initial and final states of the reactants and products are the same. Enthalpy is an extensive property, meaning that its value is proportional to the system size. [4]