Computational Prediction of ¹H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry.

The article focuses on the methods used in the computed ¹H and 13C chemical shifts of synthetic organic and natural product chemistry. It mentions that organic chemists use nuclear magnetic resonance (NMR) calculations associated with electron correlation through the Hartree-Fock (HF) method. Moreover, in NMR calculation, the molecule's three-dimensional structures by conformation and basis set should be determined, along with linear regression for error reduction.