Journal of the Chemical Society. Perkin transactions II p. 715 - 720 (1986)
Update date:2022-08-05
Topics:
Hofer, Otmar
The lanthanide-induced shifts (LIS) of a series of sterically hindered o-dimethoxy compounds, characterized by a 3-substituted 1,2-dimethoxy unit as a structural element, were simulated in model calculations.Development of a generally suitable computational model for aromatic o-dimethoxycompounds allows prediction of relative LIS values for o-dimethoxy complexation.The model was used for several naturally occurring dimethoxycoumarins taking into account the population ratios of the two possible co-ordinating sites in these molecules (o-dimethoxy and lactone carbonyl).
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