Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights

30 August 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Halogen-bond-based organocatalysis is a promising alternative to the extensively explored halogen-bond-based catalysis. This paper presents a comprehensive theoreti- cal investigation of the structural and electronic properties of the σ-hole, as well as the computational design of a series of electronically activated monodentate and bidentate iodine and benzimidazolium achiral donor systems, inspired by experimental and com- putational papers published in the last decade. The aforementioned activation modes are compared, and the mechanistic details of the reaction are discussed.


halogen bonding
halogen bond
non covalent interactions
michael addition
computational chemistry
theoretical applications

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