期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 -, 期 -, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202300288
关键词
Sigmatropic Shifts; Stereoelectronic Effects; Transition States; Woodward-Hoffmann Rules
The [3s,5s]-sigmatropic shift is selectively favored in Pd-II-complexed systems with strategically placed substituents, due to key stereoelectronic effects, as demonstrated by density functional theory calculations.
The [3s,5s]-sigmatropic shift is an example of an orbital-symmetry forbidden pericyclic reaction that is outcompeted by the allowed [3s,3s]-sigmatropic shift. Density functional theory calculations are used to show that Pd-II-complexed systems with strategically placed substituents engaging in key stereoelectronic effects can select for the [3s,5s] process, thereby outcompeting both orbital-symmetry-allowed [3s,3s]- and [3s,5a]-shifts.
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