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Manuscript title: Comprehensive Mechanistic Scenario for the Cu-Mediated Asymmetric Propargylic Sulfonylation Forging Tertiary Carbon Stereocenters
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.3c00188
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pérez-Soto, Raúl | - |
| dc.date.accessioned | 2022-12-26T02:26:58Z | - |
| dc.date.available | 2023-03-01T20:08:45Z | - |
| dc.date.created | 2022-12-26T03:26:57.436+01:00 | - |
| dc.date.issued | 2022-12-26T03:26:57.436+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/53665 | - |
| dc.description | optimization of the complex from the pro-S TS | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Comprehensive Mechanistic Scenario for the Cu-Mediated Asymmetric Propargylic Sulfonylation Forging Tertiary Carbon Stereocenters DOI: 10.1021/jacs.3c00188 Journal: J. Am. Chem. Soc. | * |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.3c00188 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Organometallic catalysis | - |
| dc.subject | Propargylic Substitution | - |
| dc.subject | Copper | - |
| dc.title | /dispersion_interaction/pro-S Complex_opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-12-26T02:26:58Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31G(D) LANL2DZ GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -2511.48946261 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C37H36CuN2O5S | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Mechanistic study of Cu Catalyzed Propargylic Substitution - DOI: 10.19061/iochem-bd-1-248 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/53665
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