Show simple item record

dc.contributor.authorFidalgo Marijuan, Arkaitz ORCID
dc.contributor.authorBarandika Argoitia, Miren Gotzone ORCID
dc.contributor.authorBazán Blau, Begoña del Pilar ORCID
dc.contributor.authorUrtiaga Greaves, Miren Karmele
dc.contributor.authorArriortua Marcaida, María Isabel ORCID
dc.date.accessioned2016-04-29T16:39:44Z
dc.date.available2016-04-29T16:39:44Z
dc.date.issued2016-04-29
dc.identifier.urihttp://hdl.handle.net/10810/18120
dc.descriptionComunicación a congreso (póster): 11th European Biological Inorganic Chemistry Conference EUROBIC 11. 12-16 September, 2012 - Granada (Spain)es
dc.description.abstractIron metalloporphyrins are paradigmatic examples of nanodevices used by natural systems like haemoglobin or cytochromes in oxygen transport, electron transfer and catalysis. Therefore, they can be thought to be developed as MOFs for several applications. UV-Vis spectra of metalloporphyrins exhibit typical Soret and Q bands, that are very useful to understand their electronic behaviour. In this work, we have characterised the UV-Vis spectrum of ([FeTPPbipy]·)n (TPP= meso-tetraphenylporphyrin, bipy= 4,4'-bipyridine) from both experimental and theoretical points of view. The later has been carried out by means of TD-DFT calculations (TD-DFT is Time Dependent-Density Functional Theory). The interest of this compound lies on the presence of an unpaired electron per metallic centre that is delocalised on the phenyl groups of TPP. The results lead to the conclusion that an important charge transfer takes place between the phenyl groups and the metal centre.es
dc.description.sponsorshipMinisterio de Ciencia e Innovación (MAT2010-15375) y Gobierno Vasco (Basque University System Research Groups, IT-177-07)es
dc.language.isoenges
dc.relationinfo:eu-repo/grantAgreement/MICINN/MAT2010-15375
dc.rightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectmetalloporphyrines
dc.subjectDFT calculationses
dc.subjectUV-Vises
dc.titleTheoretical and experimental absorption spectra study of [(FeTPPbipy]·)n provided by TD-DFT calculationses
dc.typeinfo:eu-repo/semantics/conferenceObjectes
dc.rights.holderAttribution-NonCommercial-NoDerivatives 4.0 International*


Files in this item

Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail

This item appears in the following Collection(s)

Show simple item record

Attribution-NonCommercial-NoDerivatives 4.0 International
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 International