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Manuscript title: Selective binding of nitrate by a neutral bis(calix[4]pyrrole) [2]rotaxane
DOI: 10.1039/d4qo01190b
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Aragay, Gemma | - |
| dc.date.accessioned | 2024-06-13T05:49:19Z | - |
| dc.date.available | 2024-08-07T05:59:34Z | - |
| dc.date.created | 2024-06-13T07:49:18.152638+02:00 | - |
| dc.date.issued | 2024-06-13T07:49:18.152638+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/69791 | - |
| dc.description | NO3 anion in acetone | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.publisher | ICREA | - |
| dc.relation | Original title: Selective binding of nitrate by a neutral bis(calix[4]pyrrole) [2]rotaxane DOI: 10.1039/d4qo01190b | * |
| dc.relation.uri | http://dx.doi.org/10.1039/d4qo01190b | * |
| 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.subject | Molecular recognition | - |
| dc.subject | Rotaxanes | - |
| dc.subject | Supramolecular chemistry | - |
| dc.title | NO3_COSMO | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-13T05:49:19Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 7.0 | en |
| cml.method | DFT | en |
| cml.basisset | def2-SVP | en |
| cml.multiplicity | 0 | en |
| cml.charge | -1.000000 | en |
| cml.energy.value | -280.2759364358 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | NO3 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Rotaxane_2 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/69791
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