The halogen bonding of halonium ions
Title: The halogen bonding of halonium ions
SNIC Project: SNIC 2021/5-359
Project Type: SNIC Medium Compute
Principal Investigator: Mate Erdelyi <>
Affiliation: Uppsala universitet
Duration: 2021-09-01 – 2022-09-01
Classification: 10405 10407


My group has investigated the halogen bond of halonium ions since a decade, which resulted in a number of publications (for example ChemComm 2012, 48, 1458, JACS 2012, 134, 5706, Cryst Eng Comm 2013, 15, 3087, Chem. Sci. 2014, 5, 3226-3233, Chem. Sci. 2015, 6, 3746-3756, J. Am. Chem. Soc. 2016, 138, 9853, J. Am Chem. Soc. 2018, 140, 13503, J. Am. Chem. Soc. 2018, 140, 17571, Angew. Chem. Int. Ed. 2019, 58, 9012, Chem. Commun. 2020, 56, 14431; J. Chem. Theory Comput. 2020, 16, 7690; Chem. Commun. 2020, 56, 9671; Chem. Sci. 2020, 11, 7979; Chem. Soc. Rev. 2020, 49, 2688; Chem. Eur. J. 2021, DOI: 10.1002/chem.202102575; J. Am. Chem. Soc. 2021,143, 10695; Bull. Chem. Soc. Jpn. 2021, 94, 191, etc). These studies have mainly focused on experimental - spectroscopic studies. We have recently benchmark computational methods for this specific type of halogen bonds, and initiated computations addressing the mechanism of halogen transfer processes. We wish to proceed with this work, focusing on continuously chiral ligands that have a high potential for asymmetric halogenation reactions The project will includes predominantly DFT calculations using Gaussian, including geometry optimizations, potential energy scans, estimation of NMR chemical shifts, etc. The project is related to our previous work at hpc2n (HPC2N-2013-019, HPCN-2014-2-21 and SNIC 2020/5-435). It is our flagship project that over the past decade has delivered a large number of high impact publications (~10 JACS, Angewandte, Chemical Science papers, etc) and ground breaking results that have pushed the frontiers of the research fields. We wish to continue this work.