DFT/NMR integrated approach: a valid support to the total synthesis of chiral molecules.

The analysis of the configuration of kedarcidin chromophore and palau'amine through quantum chemical calculation of Js and chemical shifts suggests a fast and convenient quantum chemical approach that can be applied prior to proceeding to the total synthesis of complex natural compounds in order to avoid loss of time and resources employed in the total synthesis of wrong diastereoisomers. Copyright (c) 2008 John Wiley & Sons, Ltd.