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Title: Application of halogen bonding to organocatalysis: A theoretical perspective
Authors: Yang, H. 
Wong, M.W. 
Keywords: Density functional theory (DFT)
Halogen bond
Noncovalent interaction
Supramolecular chemistry
Issue Date: 2020
Publisher: MDPI AG
Citation: Yang, H., Wong, M.W. (2020). Application of halogen bonding to organocatalysis: A theoretical perspective. Molecules 25 (5) : 1045. ScholarBank@NUS Repository.
Rights: Attribution 4.0 International
Abstract: The strong, specific, and directional halogen bond (XB) is an ideal supramolecular synthon in crystal engineering, as well as rational catalyst and drug design. These attributes attracted strong growing interest in halogen bonding in the past decade and led to a wide range of applications in materials, biological, and catalysis applications. Recently, various research groups exploited the XB mode of activation in designing halogen-based Lewis acids in effecting organic transformation, and there is continual growth in this promising area. In addition to the rapid advancements in methodology development, computational investigations are well suited for mechanistic understanding, rational XB catalyst design, and the study of intermediates that are unstable when observed experimentally. In this review, we highlight recent computational studies of XB organocatalytic reactions, which provide valuable insights into the XB mode of activation, competing reaction pathways, effects of solvent and counterions, and design of novel XB catalysts. © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (
Source Title: Molecules
ISSN: 1420-3049
DOI: 10.3390/molecules25051045
Rights: Attribution 4.0 International
Appears in Collections:Staff Publications

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