Finding the best way to calculate NMR spectra

NMR is one of the most commonly used spectroscopic techniques in organic, organometallic and inorganic chemistry. It is particularly useful in determining the structure - including diasteriomer stereochemistry - of natural products. To this end, many people have turned to computational chemistry to try to predict the ¹³C and ¹H NMR spectra, which are then compared to the experimental (measured) NMR spectra. But, with so many choices for the exchange-correlation functional and basis set, among other parameters, what is the best method to simulate these spectra? After considering all contributing factors, it was found that the CSGT NMR method at the COSMO-LC-TPSS/cc-pVTZ level of theory was the best option.

Want to know more? See: Mark A. Iron, Journal of Chemical Theory and Computation, 2017, 13, 5798-5819 (open access article).