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On the Treatment of Conformational Flexibility when Using Residual Dipolar Couplings for Structure Determination
Author(s) -
Thiele Christina M.,
Schmidts Volker,
Böttcher Benjamin,
Louzao Iria,
Berger Robert,
Maliniak Arnold,
Stevensson Baltzar
Publication year - 2009
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200902398
Subject(s) - residual , flexibility (engineering) , residual dipolar coupling , dipole , computational chemistry , chemical physics , chemistry , materials science , statistical physics , computer science , physics , mathematics , algorithm , statistics , organic chemistry
Mission possible! The motional averaging of NMR spectroscopic data complicates the determination of conformation and relative configuration in flexible organic molecules. Two alternative routes are discussed for the treatment of conformational equilibrium in a moderately flexible compound (see the superposition of the two conformers of the butyrolactone studied) when residual dipolar couplings are used.