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Manuscript title: Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products
Journal: Nature Catalysis
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | González Fabra, Joan | - |
| dc.date.accessioned | 2017-12-01T13:56:33Z | - |
| dc.date.available | 2018-12-11T08:34:39Z | - |
| dc.date.created | 2017-12-01T14:56:32.26+01:00 | - |
| dc.date.issued | 2017-12-01T14:56:32.26+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/8362 | - |
| dc.description | B97D3 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products Journal: Nature Catalysis | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-58 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | IR spectroscopy | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Cyclic carbonates | - |
| dc.subject | NMR spectroscopy | - |
| dc.subject | Epoxy-alcohols | - |
| dc.subject | Aluminum | - |
| dc.subject | Carbon dioxide fixation | - |
| dc.subject | Alcohols | - |
| dc.subject | Reaction mechanisms | - |
| dc.subject | Glycidol | - |
| dc.title | /Extra_Calculations/Protonated_Cat/B97D3 B97D3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-12-01T13:56:33Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB97D3 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -1569.96779646 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C27H31AlN1O3 | 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: | Deciphering key intermediates - DOI: 10.19061/iochem-bd-1-58 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/8362
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