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Manuscript title: Organocatalytic Trapping of Elusive Carbon Dioxide based Heterocycles through a Kinetically Controlled Cascade Process
Journal: Angew. Chem. Int. Ed.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Villar-Yanez, Alba | - |
| dc.date.accessioned | 2020-05-19T09:59:10Z | - |
| dc.date.available | 2020-07-16T08:57:26Z | - |
| dc.date.created | 2020-05-19T11:59:09.295+02:00 | - |
| dc.date.issued | 2020-05-19T11:59:09.295+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/24763 | - |
| dc.description | Final Acylation products: 5MCC-OAc (acylated alcohol), Im-H (neutral Imidazole) and | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Organocatalytic Trapping of Elusive Carbon Dioxide based Heterocycles through a Kinetically Controlled Cascade Process DOI: 10.1002/anie.202007350 Journal: Angew. Chem. Int. Ed. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-171 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/anie.202007350 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Isomerization | - |
| dc.subject | Carbonate | - |
| dc.subject | Alcohols | - |
| dc.subject | DFT | - |
| dc.subject | Hydrogen transfer | - |
| dc.subject | Carbon dioxide fixation | - |
| dc.subject | Heterocycles | - |
| dc.subject | Acylation | - |
| dc.subject | Organocatalysis | - |
| dc.title | 5MCC-OAc_(with_TBD_and_Im-H) | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-05-19T09:59:10Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | RwB97XD | en |
| cml.basisset | 6-311G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1776.02885944 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C29H35N5O5 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Carbonated Rings Acetylation and Isomerization Mechanism - DOI: 10.19061/iochem-bd-1-171 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/24763
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