Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of Unknowns.

ABSTRACT: A quantum-chemistry based protocol, termed MOSS-DFT, is presented for the prediction of ¹³C and ¹H NMR chemical shifts of a wide range of organic molecules in aqueous solution, including metabolites. Molecular motif-specific linear scaling parameters are reported for five different density functional theory (DFT) methods (B97-2/pcS-1, B97-2/pcS-2, B97-2/pcS-3, B3LYP/pcS-2, and BLYP/pcS-2), which were applied to a large set of 176 metabolite molecules. The chemical shift root-mean-square deviations (RMSD) for the best method, B97-2/pcS-3, are 1.93 and 0.154 ppm for ¹³C and ¹H chemical shifts, respectively. Excellent results have been obtained for chemical shifts of methyl and aromatic ¹³C and ¹H that are not directly bonded t

SUBMITTER: Hoffmann F 

PROVIDER: S-EPMC5663449 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature