Published May 6, 2022
| Version v1
Dataset
Open
Mapping Catalyst–Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions
Authors/Creators
- 1. Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland and National Centre for Competence in Research – Catalysis (NCCR-Catalysis), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland
- 2. Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland
- 3. National Centre for Competence in Research – Catalysis (NCCR-Catalysis), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland
- 4. Laboratory of Asymmetric Catalysis and Synthesis, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland and National Centre for Competence in Research – Catalysis (NCCR-Catalysis), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland
Description
Selectivity and activity maps can be used to predict and rationalize reaction outcomes based on catalyst and solvent choice. Here, there utility is demonstrated by examining competing carboamination/cyclopropanation reactions catalyzed by Group 9 catalysts featuring cyclopentadienyl ligands, which reveals an interesting energetic interplay involving the role of the solvent and of the catalyst.
Notes
Archived version of the available Supporting Information.
Files
chem202200399-sup-0001-supplementarymaterial.zip
Files
(9.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:8b6e4b0f74cfa92a3a73b474580b5df1
|
1.2 MB | Preview Download |
|
md5:8b69ed4126e7acc1a5e7f3a4abeec4ac
|
8.6 MB | Preview Download |
Additional details
Related works
Funding
- Swiss National Science Foundation
- NCCR Catalysis (phase I) 51NF40_180544