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Manuscript title: A Fully Conjugated Meso-Boron-Substituted Porphyrinoid Combining Lewis Acidity with Redox-Switchable Aromaticity
Journal: Nat. Commun.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Klopf, Jonas | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-01-10T14:38:30Z | - |
| dc.date.available | 2025-01-10T14:38:30Z | - |
| dc.date.created | 2025-01-10T15:38:27.275469+01:00 | - |
| dc.date.issued | 2025-01-10T15:38:27.275469+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/337393 | - |
| dc.description | wB97XD/6-31+G(d,p) optimized structure of B4-Thi4-Tip porphyrinoid 4 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: A Fully Conjugated Meso-Boron-Substituted Porphyrinoid Combining Lewis Acidity with Redox-Switchable Aromaticity Journal: Nat. Commun. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-436 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | B4-Thi4-Tip_porphyrinoid_4 | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-01-10T14:38:30Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | 6-31+G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -4647.92795637 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C76H100B4S4 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | A Fully Conjugated Meso-Boron-Substituted Porphyrinoid Combining Lewis Acidity with Redox-Switchable Aromaticity - DOI: 10.19061/iochem-bd-6-436 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/337393
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