The chemical reaction process is the breaking/generation of chemical bonds, with the information of these processes at the microscopic state giving the most insight. The microscopic information constitutes what we call the reaction mechanism (also called the reaction path). The development of quantum mechanics has greatly promoted chemical research. The rise of computational chemistry based on quantum mechanics and classical mechanics is one. Through computational chemistry tools, the microscopic mechanism of the reaction can be easily explained, which brings our chemical awareness to an unprecedented height.
The transition metal catalytic system includes three important components: metal type, ligand type and additives. Among them, the metal and ligand determine the structure of the catalyst (different catalyst structures will lead to different bond breaking/bonding methods), and additives usually participate in catalyst regeneration (sometimes also participate in the reaction process). In summary, the catalyst can affect the chemical selectivity, regioselectivity and stereoselectivity of the reaction, which is also a key issue to be considered when designing the catalyst.
Determining the structure of the metal complex is an important step in the study of the reaction mechanism, which directly determines whether the reaction mechanism obtained on this basis is reasonable. The principle of lowest energy is the basic principle of finding the existence form of metal complexes.
We mainly use three C-H bond breaking mechanisms: cooperative metallization-deprotonation, exogenous alkali-assisted deprotonation, and σ-metathesis.
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In specific research, the reaction is usually carried out in a solvent. In order to obtain a more accurate reaction energy barrier, it is necessary to calculate the free energy of solvation of the molecule.
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