TY - JOUR
T1 - Theoretical Perspectives in Organocatalysis
AU - Melnyk, Nika
AU - Iribarren, Iñigo
AU - Mates-Torres, Eric
AU - Trujillo, Cristina
N1 - Funding Information:
This publication has emanated from research supported by Science Foundation Ireland (SFI 18/SIRG/5517). For the purpose of Open Access, the author has applied a CC BY public copyright license to any Author Accepted Manuscript version arising from this submission. Open access funding provided by IReL.
Publisher Copyright:
© 2022 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.
PY - 2022/10/18
Y1 - 2022/10/18
N2 - 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.
AB - 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.
KW - asymmetric organocatalysis
KW - computational design
KW - computationally-led catalyst design
KW - organocatalysts
KW - prediction
UR - http://www.scopus.com/inward/record.url?scp=85136959590&partnerID=8YFLogxK
U2 - 10.1002/chem.202201570
DO - 10.1002/chem.202201570
M3 - Review article
C2 - 35792702
AN - SCOPUS:85136959590
SN - 0947-6539
VL - 28
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
IS - 58
M1 - e202201570
ER -