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Configurational Analysis by Residual Dipolar Couplings: Critical Assessment of “Structural Noise” from Thermal Vibrations
Author(s) -
Reggelin Michael,
Immel Stefan
Publication year - 2021
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.202011081
Subject(s) - residual , dipole , anisotropy , diastereomer , noise (video) , chemistry , computational chemistry , chemical physics , vibration , thermal , molecular physics , nuclear magnetic resonance , thermodynamics , physics , stereochemistry , organic chemistry , quantum mechanics , mathematics , computer science , algorithm , artificial intelligence , image (mathematics)
The certainty of configurational assignments of natural products based on anisotropic NMR parameters, such as residual dipolar couplings (RDCs), must be amended by estimates on structural noise emerging from thermal vibrations. We show that vibrational analysis significantly affects the error margins with which RDCs can be back‐calculated from molecular models, and the implications of thermal motions on the differentiability of diastereomers are derived.