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Computational study of silver-catalyzed stereoselective hydroalkylation of alkynes: Pauli repulsion controlled Z/E selectivity.
- Source :
-
Chemical Communications . 7/4/2021, Vol. 57 Issue 52, p6412-6415. 4p. - Publication Year :
- 2021
-
Abstract
- The mechanism and origin of stereoselectivity of silver-catalyzed hydroalkylation of alkynes were computationally investigated at the B3LYP-D3BJ/6-311+G(d,p)-SDD//B3LYP/6-31G(d)-LANL2DZ level. The complex of alkynyl trialkylboronate with cationic silver is a key intermediate, which triggers the rate- and stereoselectivity-determining 1,2-migration step. Energy decomposition analysis indicates that the difference of Pauli repulsion dominates the stereoselectivity. [ABSTRACT FROM AUTHOR]
- Subjects :
- *ALKYNES
*STEREOSELECTIVE reactions
*SILVER
*ALKYLATION
Subjects
Details
- Language :
- English
- ISSN :
- 13597345
- Volume :
- 57
- Issue :
- 52
- Database :
- Academic Search Index
- Journal :
- Chemical Communications
- Publication Type :
- Academic Journal
- Accession number :
- 151173805
- Full Text :
- https://doi.org/10.1039/d1cc01917a