Please use this identifier to cite or link to this item: https://doi.org/10.3390/molecules25051045
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dc.titleApplication of halogen bonding to organocatalysis: A theoretical perspective
dc.contributor.authorYang, H.
dc.contributor.authorWong, M.W.
dc.date.accessioned2021-08-24T03:01:28Z
dc.date.available2021-08-24T03:01:28Z
dc.date.issued2020
dc.identifier.citationYang, H., Wong, M.W. (2020). Application of halogen bonding to organocatalysis: A theoretical perspective. Molecules 25 (5) : 1045. ScholarBank@NUS Repository. https://doi.org/10.3390/molecules25051045
dc.identifier.issn1420-3049
dc.identifier.urihttps://scholarbank.nus.edu.sg/handle/10635/199039
dc.description.abstractThe 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 (http://creativecommons.org/licenses/by/4.0/).
dc.publisherMDPI AG
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.sourceScopus OA2020
dc.subjectDensity functional theory (DFT)
dc.subjectHalogen bond
dc.subjectMechanism
dc.subjectNoncovalent interaction
dc.subjectOrganocatalysis
dc.subjectSupramolecular chemistry
dc.typeReview
dc.contributor.departmentCHEMISTRY
dc.description.doi10.3390/molecules25051045
dc.description.sourcetitleMolecules
dc.description.volume25
dc.description.issue5
dc.description.page1045
dc.published.statePublished
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