DFT/NMR Approach for the Configuration Assignment of Groups of Stereoisomers by the Combination and Comparison of Experimental and Predicted Sets of Data.

ABSTRACT: Quantum mechanical/nuclear magnetic resonance (NMR) approaches are widely used for the configuration assignment of organic compounds generally comparing one cluster of experimentally determined data (e.g., ¹³C NMR chemical shifts) with those predicted for all possible theoretical stereoisomers. More than one set of experimental data, each related to a specific stereoisomer, may occur in some cases, and the accurate stereoassignments can be obtained by combining the experimental and computed data. We introduce here a straightforward methodology based on the simultaneous analysis, combination, and comparison of all sets of experimental/calculated ¹³C chemical shifts for aiding the correct configuration assignment of groups of stereoisomers. The comparison of the differe

SUBMITTER: Lauro G 

PROVIDER: S-EPMC7997581 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature