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Conformational analysis of N,N-diisopropylamides by combined use of n.m.r. lanthanide-induced shifts and conformational energy calculations

✍ Scribed by Laurine L. Graham; Garret Vanderkooi; Joseph A. Getz

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
1008 KB
Volume
9
Category
Article
ISSN
0749-1581

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✦ Synopsis

A new method of conformational analysis has been developed, in which energy minimization calculations are combined with lanthanide-induced shift data. First, exhaustive energy calculations are carried out on the free molecules in order to determine the conformations of lowest energy. Then, the coordinates of all low energy conformations or pairs of conformations are used in the pseudocontact shift equation for lanthanide-induced shifts in order to find which of the theoretically obtained conformation(s) gives the best agreement with experiment. The molecules complexed to the lanthanide shift reagent were N,N-diisopropylformamide (DIPF) and N,N-diisopropylacetamide (DIPA). Two different lanthanide shift reagents were used, Eu(fod),t and

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