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Manuscript title: Assessing the Role of Benzylic C─H Bonds in Suppressing Radical Chemistry Initiated by Benzynes
Journal: Helv. Chim. Acta
DOI: 10.1002/hlca.70089
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Murphy, John | |
| dc.contributor.author | Robertson, Craig | |
| dc.contributor.author | Tyerman, Seb | |
| dc.contributor.author | Nelson, David | |
| dc.date.accessioned | 2026-07-27T05:21:22Z | - |
| dc.date.available | 2026-07-27T05:21:12.339764Z | |
| dc.date.available | 2026-07-27T05:21:22Z | - |
| dc.date.created | 2026-07-27T05:21:12.339764Z | |
| dc.date.issued | 2026-07-27T05:21:12.339764Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/501218 | - |
| dc.description.abstract | iodobenzene_sp | |
| dc.description.sponsorship | EPSRC | |
| dc.description.sponsorship | GSK | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: Assessing the Role of Benzylic C─H Bonds in Suppressing Radical Chemistry Initiated by Benzynes DOI: 10.1002/hlca.70089 Journal: Helv. Chim. Acta | |
| dc.relation.ispartof | Helv. Chim. Acta | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-688 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/hlca.70089 | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Structure-activity relationships | |
| dc.subject | Reaction mechanisms | |
| dc.subject | Radicals | |
| dc.title | /iodobenzene iodobenzene_sp | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | nosymm | |
| cml.method | m062x | |
| cml.basisset | GENECP | |
| cml.multiplicity | 1 | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -529.2797115 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C6H5I | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Benzyl_Suppression_BHAS - DOI: 10.19061/iochem-bd-6-688 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/501218
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