期刊
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
卷 2010, 期 11, 页码 2035-2056出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejoc.200901340
关键词
NMR spectroscopy; Density functional calculations; Conformation analysis; Atropisomerism; Molecular motions
Dynamic NMR spectroscopy can determine energy barriers due to internal motion over the range of about 4.5-23 kcal mol(-1). Conformational analysis of the frozen conformations can be simulated and interpreted by reliable theoretical calculations based mainly on density functional theory (DFT). The same calculations can identify transition states and predict the values of energy barriers involved in stereodynamic processes. This review describes recent advances in the experimental and theoretical approaches used in the field of the stereodynamic analysis, reporting a number of examples taken from the recent literature.
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