Special Issue "Theoretical Investigations of Reaction Mechanisms"
Deadline for manuscript submissions: closed (31 May 2019) | Viewed by 34984
Interests: computational chemistry; coordination chemistry; molecular catalysis; oxidation of hydrocarbons; activation of small molecules; reaction mechanism; chemical bond nature; cycloaddition; nitriles
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Special Issue in Molecules: Mechanisms in Organometallic Catalysis
Knowledge of reaction mechanisms and driving forces of chemical processes is crucial for the molecular design, the optimization of reaction conditions, and the planning of a chemical synthesis. Elucidation of reaction mechanisms and key factors controlling chemical reactions may be effectively achieved using computational quantum chemical methods, which represent very powerful tools for the interpretation and understanding of experimental results and provide invaluable information, complementary to the experimental data, about molecular systems and processes. Computational methods are indispensable for mechanistic studies of reactions proceeding via formation of short-lived intermediates that cannot be detected experimentally, being the only possibility to obtain information about intimate details of the chemical processes when experimental methods cannot help in the understanding of the reaction mechanisms. Previously unpublished manuscripts that report mechanistic studies of any organic, inorganic or organometallic reactions with help of computational methods or deal with understanding of the key factors and driving forces governing chemical processes are welcome for this Special Issue.Dr. Maxim L. Kuznetsov
Manuscript Submission Information
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- reaction mechanism
- computational chemistry
- density functional theory
- ab initio
- quantum chemical calculations
- molecular design
- Theoretical Investigations of Reaction Mechanisms II in Molecules (2 articles)