Title:	NMR Chemical Shifts Benchmark
DNr:	SNIC 2020/13-33
Project Type:	SNIC Small Compute
Principal Investigator:	Daniel Sethio <daniel.sethio@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2020-04-20 – 2021-05-01
Classification:	10407
Keywords:

Abstract

The calculations of nuclear magnetic resonance (NMR) chemical shifts have become a powerful tool to interpret experimental data as sometimes the NMR assignment can be challenging. In this work, we will extensively investigate a series of density functional theory (DFT) methods for finding the best method which accurately describes geometries and NMR properties of the three-center four-electron (3c-4e) halogen bonding. The halogen bonding is of particular interest as it resembles hydrogen bonding in strength and directionality which has paved its way in fields such as medicinal chemistry and crystal engineering. The results will be valuable for the assignment of experimental NMR chemical shifts.