Code snippets
Referenced by:
Manuscript title: The Problematic ArFAlkynyl Coupling with Fluorinated Aryls. From Partial Success with Alkynyl Stannanes to Efficient Solutions, via Mechanistic Understanding of the Hidden Complexity
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.2c10842
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Peñas-Defrutos, Marconi N. | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-09-08T15:03:31Z | - |
| dc.date.available | 2022-11-29T17:22:17Z | - |
| dc.date.created | 2021-09-08T17:03:29.328+02:00 | - |
| dc.date.issued | 2021-09-08T17:03:29.328+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/199239 | - |
| dc.description | Geometry_optimization_minimum | - |
| dc.publisher | Trinity College Dublin, CCEM Group | - |
| dc.publisher | Universidad de Valladolid, IU CINQUIMA | - |
| dc.relation | Original title: The Problematic Ar<sup>F</sup>Alkynyl Coupling with Fluorinated Aryls. From Partial Success with Alkynyl Stannanes to Efficient Solutions, via Mechanistic Understanding of the Hidden Complexity DOI: 10.1021/jacs.2c10842 Journal: J. Am. Chem. Soc. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-102 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.2c10842 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | ArF_I | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-09-08T15:03:31Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | LANL2DZ 6-31+G(D) 6-31G(D) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1459.73346962 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6Cl2F3I | 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: | Stille_PdSn - DOI: 10.19061/iochem-bd-6-102 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/199239
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