Ontology highlight
ABSTRACT:
SUBMITTER: Hoffmann F
PROVIDER: S-EPMC5663449 | biostudies-literature | 2017 Apr
REPOSITORIES: biostudies-literature
Hoffmann Felix F Li Da-Wei DW Sebastiani Daniel D Brüschweiler Rafael R
The journal of physical chemistry. A 20170417 16
A quantum-chemistry based protocol, termed MOSS-DFT, is presented for the prediction of <sup>13</sup>C and <sup>1</sup>H 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 roo ...[more]