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Referenced by:
Manuscript title: Regioselectivity in Diels–Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State
Journal: J. Org. Chem.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Artigas, Albert | - |
dc.coverage.spatial | ES Girona Girona | - |
dc.date.accessioned | 2019-10-03T10:12:31Z | - |
dc.date.available | 2019-10-03T10:12:31Z | - |
dc.date.created | 2019-10-03T12:12:29.595+02:00 | - |
dc.date.issued | 2019-10-03T12:12:29.595+02:00 | - |
dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/850 | - |
dc.description | Optimization and Frequencies | - |
dc.publisher | Departamento de Química Orgánica I and Centro de Innovación en Química Avanzada (ORFEO-CINQA), Facultad de CienciasQuímicas, Universidad Complutense de Madrid, 28040 Madrid, Spain. | - |
dc.publisher | Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, C/Maria AurèliaCapmany 69, 17003 Girona, Catalonia, Spain. | - |
dc.relation | Original title: Regioselectivity in Diels–Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State DOI: 10.1021/acs.joc.9b00921 Journal: J. Org. Chem. | * |
dc.relation.uri | http://dx.doi.org/10.1021/acs.joc.9b00921 | * |
dc.rights | CC BY 4.0 (c) UdG, 2019 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Density functional calculations | - |
dc.subject | Activation Strain Model | - |
dc.subject | Fullerenes | - |
dc.subject | Regioselectivity | - |
dc.subject | Diels–Alder reaction | - |
dc.title | I1_55_Triplet | - |
dc.type | dataset | - |
dc.date.updated | 2019-10-03T10:12:31Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | ES64L-G09RevE.01 | en |
cml.method | UB3LYP | en |
cml.multiplicity | 3 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | 0 | en |
cml.energy.value | -2785.24377038 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C73H6 | en |
cml.calculationtype | Geometry optimization Minimum | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | C68_DIELS - DOI: 10.19061/iochem-bd-4-9 |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/850