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DFT/NMR integrated approach: a valid support to the total synthesis of chiral molecules
Author(s) -
Chini Maria Giovanna,
Riccio Raffaele,
Bifulco Giuseppe
Publication year - 2008
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2288
Subject(s) - chemistry , diastereomer , quantum chemical , chromophore , chemical shift , total synthesis , molecule , computational chemistry , quantum chemistry , amine gas treating , quantum , combinatorial chemistry , organic chemistry , quantum mechanics , supramolecular chemistry , physics
The analysis of the configuration of kedarcidin chromophore and palau'amine through quantum chemical calculation of J s 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 © 2008 John Wiley & Sons, Ltd.