Computational Aspects of Organocatalysis

Dear Colleagues,

Organocatalysis has enjoyed impressive successes over the last few decades, and powerful strategies have been developed to synthesize complex organic molecules. The design of new catalysts or transformations rely, in many cases, on a detailed understanding of the factors governing the stereo- and regiochemistry and often, optimal catalysts are identified in an extensive trial-and-error approach. Furthermore, important intermediates are often unstable, short-lived, or present in very small concentrations. In addition to the rapid advancements in technology, as well as in method development, computational investigations are ideally suited to overcome these limitations in reaction and catalyst development as they allow the study of intermediates that are too unstable to be observable experimentally. Therefore, computational studies of organocatalytic reactions are expected to provide valuable insights into different reactions, as well as the observed selectivties, and could be crucial for the development of better catalysts.

The focus of this Special Issue lies on the application of state-of-the-art computational investigations to better understand organocatalytic reactions. This includes, among others, the elucidation of the underlying reaction mechanisms, the rationalization of selectivities observed in these transformations, the prediction of new or more efficient catalysts, benchmarking studies on the performance of computational methods for organocatalystic reactions, or similar studies. Full papers, communications, perspectives, and mini-reviews are most welcome.

Dr. Martin Breugst
Guest Editor

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• Aminocatalysis
• Asymmetric Synthesis
• Computational Chemistry
• Density Functional Theory
• Reaction Mechanisms
• Regioselectivty
• Stereoselectivty