Title:	The halogen bonding of halonium ions
DNr:	SNIC 2020/5-435
Project Type:	SNIC Medium Compute
Principal Investigator:	Mate Erdelyi <mate.erdelyi@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2020-08-31 – 2021-09-01
Classification:	10405 10407
Homepage:	http://halogenbond.weebly.com/
Keywords:

Abstract

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, DOI: 10.1039/D0CC03513K). These studies have mainly focused on experimental - spectroscopic studies. We would now like to benchmark computational methods for this specific type of halogen bonds, which has not yet been done, and gain deeper understanding of the factors that determine halogen bond symmetry, strength, and covalency, for example. We also wish to initiate computations addressing the mechanism of halogen transfer processes. The project will include 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 and HPCN-2014-2-21).