DFT/NMR Approach for the Configuration Assignment of Groups of Stereoisomers by the Combination and Comparison of Experimental and Predicted Sets of Data
Gianluigi Lauro, Pronay Das, Raffaele Riccio, D. Srinivasa Reddy, Giuseppe Bifulco
Abstract
parameter, useful for indicating the best fit between sets of experimental and calculated data, is here introduced for facilitating the stereochemical assignment of groups of stereoisomers.
Topics & Concepts
StereochemistryComputational chemistryChemistryMolecular spectroscopy and chiralityAnalytical Chemistry and ChromatographyMetabolomics and Mass Spectrometry Studies