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Manuscript title: Anti-Friedel–Crafts alkylation via electron donor–acceptor photoinitiation
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mu, Manting | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-11-07T11:18:56Z | - |
| dc.date.available | 2026-03-12T22:17:28Z | - |
| dc.date.created | 2024-11-07T12:18:54.114362+01:00 | - |
| dc.date.issued | 2024-11-07T12:18:54.114362+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/330653 | - |
| dc.description | DABCO | - |
| dc.publisher | University of Cambridge | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | Trinity College Dublin | - |
| dc.relation | Original title: Anti-Friedel–Crafts alkylation via electron donor–acceptor photoinitiation DOI: 10.1038/s44160-026-00994-w | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-417 | - |
| dc.relation.uri | http://dx.doi.org/10.1038/s44160-026-00994-w | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | C-H activation | - |
| dc.subject | Density functional calculations | - |
| dc.title | /Radical_attack_on_phthalonitrile_ deprotonation_phthalimide_TS_10_4_post_intermediate | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-11-07T11:18:56Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UwB97XD | en |
| cml.basisset | 6-31G(D,P) 6-31+G(D,P) GEN | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -1 | en |
| cml.energy.value | -1203.59634705 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C23H21N3O2 | 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: | EDA - DOI: 10.19061/iochem-bd-6-417 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/330653
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