Theoretical Perspectives in Organocatalysis

Nika Melnyk, Iñigo Iribarren, Eric Mates-Torres, Cristina Trujillo*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

Abstract

It is clear that the field of organocatalysis is continuously expanding during the last decades. With increasing computational capacity and new techniques, computational methods have provided a more economic approach to explore different chemical systems. This review offers a broad yet concise overview of current state-of-the-art studies that have employed novel strategies for catalyst design. The evolution of the all different theoretical approaches most commonly used within organocatalysis is discussed, from the traditional approach, manual-driven, to the most recent one, machine-driven.

Original languageEnglish
Article numbere202201570
JournalChemistry - A European Journal
Volume28
Issue number58
DOIs
Publication statusPublished - 18 Oct 2022

Keywords

  • asymmetric organocatalysis
  • computational design
  • computationally-led catalyst design
  • organocatalysts
  • prediction

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