ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Alkanes C1−C6 C−H Bond Activation via a Barrierless Potential Energy Path: Trifluoromethyl Carbenes Enhance Primary C−H Bond Functionalization
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.4c13065
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Sciortino, Giuseppe | - |
| dc.date.accessioned | 2024-11-08T10:31:00Z | - |
| dc.date.available | 2024-11-08T10:31:00Z | - |
| dc.date.created | 2024-11-08T11:30:58.993571+01:00 | - |
| dc.date.issued | 2024-11-08T11:30:58.993571+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/95491 | - |
| dc.description | 00-TpBrCF3Ag-THF | - |
| dc.publisher | Autonomous University of Barcelona | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Alkanes C1−C6 C−H Bond Activation via a Barrierless Potential Energy Path: Trifluoromethyl Carbenes Enhance Primary C−H Bond Functionalization DOI: 10.1021/jacs.4c13065 Journal: J. Am. Chem. Soc. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-355 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.4c13065 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 00-TpBrCF3Ag-THF | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-11-08T10:31:00Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | LANL2DZ 6-31G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -3140.64005270 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C19H9BBr3F18N6OAg | 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: | Alcane_Activation_by_AgTpx-CR1R2 - DOI: 10.19061/iochem-bd-1-355 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/95491
Item files in Browse 
HTML5 resume (see conditions inside)