ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Fluoride-Transfer Asymmetric Allylic Alkylation Enables Regiodivergent, Stereoselective Cross-Electrophile Coupling
Journal: Angew. Chem. Int. Ed.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Limburg, Bart | |
| dc.contributor.author | Duran, Jordi | |
| dc.contributor.author | Companyó, Xavier | |
| dc.date.accessioned | 2025-09-10T08:15:42Z | - |
| dc.date.available | 2026-02-18T17:03:07Z | - |
| dc.date.created | 2025-09-10T10:15:10.219001+02:00 | |
| dc.date.issued | 2025-09-10T10:15:10.219001+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478055 | - |
| dc.description.abstract | 8+_opt_dmf | |
| dc.publisher | Institut de Química Teòrica i Computacional (IQTC), Carrer Martí i Franquès 1, 08028 Barcelona, Spain. | |
| dc.relation | Original title: Fluoride-Transfer Asymmetric Allylic Alkylation Enables Regiodivergent, Stereoselective Cross-Electrophile Coupling DOI: 10.1002/ange.202520513 Journal: Angew. Chem. Int. Ed. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-574 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/ange.202520513 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | 8+_opt_dmf | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 09 | |
| cml.program.other | ES64L-G09RevD.01 | |
| cml.method | RB3LYP | |
| cml.basisset | 6-31+G(D,P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 1 | |
| cml.energy.value | -921.608870651 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C17H23N2O2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Fluoride-Transfer_Asymmetric_Allylic_Alkylation - DOI: 10.19061/iochem-bd-6-574 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478055
Item files in Browse 
HTML5 resume (see conditions inside)