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Manuscript title: Acceleration and Selectivity of 1,3-Dipolar Cycloaddition Reactions Included in a Polar [4 + 2] Octa-imine Bis-calix[4]pyrrole Cage
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Aragay, Gemma | - |
| dc.date.accessioned | 2025-01-21T10:11:56Z | - |
| dc.date.available | 2025-01-21T10:11:56Z | - |
| dc.date.created | 2025-01-21T11:11:54.674783+01:00 | - |
| dc.date.issued | 2025-01-21T11:11:54.674783+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/96465 | - |
| dc.description | OI with two included CH3CN molecules | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Acceleration and Selectivity of 1,3-Dipolar Cycloaddition Reactions Included in a Polar [4 + 2] Octa-imine Bis-calix[4]pyrrole Cage DOI: 10.1021/jacsau.4c01118 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jacsau.4c01118 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | OI_2CH3CN | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-01-21T10:11:56Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 7.0 | en |
| cml.method | DFT | en |
| cml.basisset | def-SV(P) | en |
| cml.multiplicity | 1 | en |
| cml.charge | -0.000000 | en |
| cml.energy.value | -6078.291638670 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C132H110N18 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Octa-imine Bis-calix[4]pyrrole Cage - DOI: 10.19061/iochem-bd-1-358 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/96465
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