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Designing an Apparently Orbital‐Symmetry‐Forbidden [3s,5s]‐Sigmatropic Shift through Transition‐State Complexation and Stereoelectronic Effects.
- Source :
-
Angewandte Chemie International Edition . 4/17/2023, Vol. 62 Issue 17, p1-7. 7p. - Publication Year :
- 2023
-
Abstract
- 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 PdII‐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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *DENSITY functional theory
*PERICYCLIC reactions
Subjects
Details
- Language :
- English
- ISSN :
- 14337851
- Volume :
- 62
- Issue :
- 17
- Database :
- Academic Search Index
- Journal :
- Angewandte Chemie International Edition
- Publication Type :
- Academic Journal
- Accession number :
- 162942063
- Full Text :
- https://doi.org/10.1002/anie.202300288