ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Acceleration and Regioselectivity Switching in 1,3-Dipolar Cycloaddition Reactions Confined in A Bis-Calix[4]pyrrole Cage
Journal: Chemical Science Chem. Sci.
DOI: 10.1039/D5SC03033A
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Aragay, Gemma | |
| dc.date.accessioned | 2025-07-14T10:47:13Z | - |
| dc.date.available | 2025-07-14T12:47:04.0337+02:00 | |
| dc.date.available | 2025-07-14T10:47:13Z | - |
| dc.date.created | 2025-07-14T12:47:04.0337+02:00 | |
| dc.date.issued | 2025-07-14T12:47:04.0337+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/99946 | - |
| dc.description.abstract | Energy minimization free 8c | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation | Original title: Acceleration and Regioselectivity Switching in 1,3-Dipolar Cycloaddition Reactions Confined in A Bis-Calix[4]pyrrole Cage DOI: 10.1039/D5SC03033A Journal: Chemical Science Chem. Sci. | |
| dc.relation.ispartof | Chemical Science | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-388 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D5SC03033A | |
| 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 | 8c_EM | |
| dc.type | dataset | |
| cml.program.name | TURBOMOLE | |
| cml.program.version | 7 | |
| cml.method | DFT | |
| cml.basisset | def-SV(P) | |
| cml.multiplicity | 1 | |
| cml.charge | 0.000000 | |
| cml.energy.value | -1004.113122630 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C15H15N5O2 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | octa-imine_cage_2 - DOI: 10.19061/iochem-bd-1-388 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/99946
Item files in Browse 
HTML5 resume (see conditions inside)