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Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [ 2 ] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. [ 3 ]
Reaction rate tends to increase with concentration phenomenon explained by collision theory. Collision theory is a principle of chemistry used to predict the rates of chemical reactions. It states that when suitable particles of the reactant hit each other with the correct orientation, only a certain amount of collisions result in a perceptible ...
Reactive intermediate. In chemistry, a reactive intermediate or an intermediate is a short-lived, high-energy, highly reactive molecule. When generated in a chemical reaction, it will quickly convert into a more stable molecule. Only in exceptional cases can these compounds be isolated and stored, e.g. low temperatures, matrix isolation.
In the Arrhenius model of reaction rates, activation energy is the minimum amount of energy that must be available to reactants for a chemical reaction to occur. [1] The activation energy (Ea) of a reaction is measured in kilojoules per mole (kJ/mol) or kilocalories per mole (kcal/mol). [2] Activation energy can be thought of as the magnitude ...
Limiting reagent. The limiting reagent (or limiting reactant or limiting agent) in a chemical reaction is a reactant that is totally consumed when the chemical reaction is completed. [1][2] The amount of product formed is limited by this reagent, since the reaction cannot continue without it. If one or more other reagents are present in excess ...
In equilibrium, the reaction quotient is constant over time and is equal to the equilibrium constant. A general chemical reaction in which α moles of a reactant A and β moles of a reactant B react to give ρ moles of a product R and σ moles of a product S can be written as. The reaction is written as an equilibrium even though, in many cases ...
Crossover experiment (chemistry) In chemistry, a crossover experiment is a method used to study the mechanism of a chemical reaction. In a crossover experiment, two similar but distinguishable reactants simultaneously undergo a reaction as part of the same reaction mixture. The products formed will either correspond directly to one of the two ...
Green chemistry metrics describe aspects of a chemical process relating to the principles of green chemistry. The metrics serve to quantify the efficiency or environmental performance of chemical processes, and allow changes in performance to be measured. The motivation for using metrics is the expectation that quantifying technical and ...