Angewandte Chemie International Edition· 2017Q1
Analyzing Reaction Rates with the Distortion/Interaction‐Activation Strain Model
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- Q1SCImago
- 2017year
Short summary
The activation strain model quantifies reaction rates by summing the energy needed to distort reactants and the interaction energy between them, with distortion energy being the primary barrier contributor.
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Key points
- Activation energies for bimolecular reactions are a sum of reactant distortion energies and interaction energies.
- The distortion energy (activation strain) is the principal contributor to the activation barrier.
- The transition state is reached when interaction energy overcomes activation strain.
- The model offers insights into reactivity by tracking energy changes along the reaction coordinate.
AI-generated from the title and abstract; the full text is not read.
Abstract
The activation strain or distortion/interaction model is a tool to analyze activation barriers that determine reaction rates. For bimolecular reactions, the activation energies are the sum of the energies to distort the reactants into geometries they have in transition states plus the interaction energies between the two distorted molecules. The energy required to distort the molecules is called the activation strain or distortion energy. This energy is the principal contributor to the activation barrier. The transition state occurs when this activation strain is overcome by the stabilizing interaction energy. Following the changes in these energies along the reaction coordinate gives insights into the factors controlling reactivity. This model has been applied to reactions of all types in both organic and inorganic chemistry, including substitutions and eliminations, cycloadditions, and several types of organometallic reactions.
The authors' abstract, as published at the source. Angewandte Chemie International Edition, 2017 · DOI ↗
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Field: Organic Chemistry
Organic ChemistryChemistry