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Manuscript title: In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives
Journal: J. Phys. Org. Chem.
DOI: 10.1002/poc.4447
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Escayola, Silvia | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2022-08-17T11:01:09Z | - |
| dc.date.available | 2022-08-17T11:01:09Z | - |
| dc.date.created | 2022-08-17T13:01:08.293+02:00 | - |
| dc.date.issued | 2022-08-17T13:01:08.293+02:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/3740 | - |
| dc.description | singlet state of iodobenzene dication optimized at BLYP/6-311+G(d,p) level of theory | - |
| dc.publisher | Uppsala University | - |
| dc.publisher | Universitat de Girona | - |
| dc.publisher | Donostia International Physics Center | - |
| dc.relation | Original title: In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives DOI: 10.1002/poc.4447 Journal: J. Phys. Org. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-43 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/poc.4447 | * |
| dc.rights | CC BY 4.0 (c) UdG, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Aromaticity | - |
| dc.subject | Halogens | - |
| dc.title | s_C6I6+2_BLYP | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-08-17T11:01:09Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RBLYP | en |
| cml.basisset | SDD 6-311+G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 2 | en |
| cml.energy.value | -296.158062966 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6I6 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Double_Aromaticity - DOI: 10.19061/iochem-bd-4-43 | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/3740
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