Ab initio calculations on Zinc Porphirins Complexec to Amines. Geometrical Details and NMR Chemical Shifts

Show simple item record

dc.contributor.author Gomila Ribas, Rosa Maria
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-09-24T07:34:46Z
dc.identifier.uri http://hdl.handle.net/11201/147606
dc.description.abstract [eng] Ab initio and semiempirical (PM3) calculations were carried out on zinc porphyrins complexed to 1,4-diazabicyclo[2.2.2]- octane (DABCO) and 1-azabicyclo[2.2.2]octane (quinuclidine). The experimental 1H NMR spectra of Zn-porphyrin±DABCO 1:1 and 2:1 complexes show an up®eld shift for the DABCO methylene signal compared to the free ligand (Dd) of 25.90 and 28.00 ppm, respectively, and the Zn-porphyrin±quinuclidine complex shows a Dd value of 26.34 ppm for the methylene signal alpha to the nitrogen atom. These shifts are caused by the proximity of the porphyrin p system. The geometries were optimized at HF/3-21G and PM3 levels of theory and selected parameters were compared with X-ray data of 19 Zn-porphyrin± ligand 1:1 complexes taken from the Cambridge Structural Database. The proton chemical shifts of these complexes were calculated by ab initio/GIAO-SCF/6-311Gp//HF/3-21G level of theory and the values obtained agree satisfactorily with experimental results
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/S0166-1280(00)00456-5
dc.relation.ispartof Theochem-Journal of Molecular Structure, 2000, vol. 531, p. 381-386
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Ab initio calculations on Zinc Porphirins Complexec to Amines. Geometrical Details and NMR Chemical Shifts
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-24T07:34:46Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1016/S0166-1280(00)00456-5

Files in this item

This item appears in the following Collection(s)

Show simple item record

Search Repository

Advanced Search


My Account