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Mössbauer study of a tetrakis (pentafluorophenyl) porphyrin iron (III) chloride in comparison with the fluorine unsubstituted analogue
catalytic activity
DFT calculations
electronic structure
iron(III)-[tetrakis (pentafluorophenyl)]
Mössbauer spectroscopy
porphyrin chloride
Mossbauer investigations, in association with density functional theory (DFT) calculations, have been conducted for the molecular and electronic structures of iron (III) [tetrakis (pentafluorophenyl)] porphyrin chloride [(F_{20}TPP)Fe:Cl], as a Fe(III)-tetraphenylporphyrin complex containing chloride axial ligand and substituted hydrogen atoms by fluorine ones in the four phenyl rings, in comparison with its fluorine unsubstituted analogue [(TPP)Fe:Cl]. It was found that the parameters of Mossbauer spectra of both complexes are close to one another, and correspond to the high-spin state of Fe(III) ions, but they show the different temperature dependence and the quadrupole doublets in Mossbauer spectra show different asymmetry at low temperatures. Results of DFT calculations are analyzed in the light of catalytic activity of the halogenated complex.
dc.abstract.en | Mossbauer investigations, in association with density functional theory (DFT) calculations, have been conducted for the molecular and electronic structures of iron (III) [tetrakis (pentafluorophenyl)] porphyrin chloride [(F_{20}TPP)Fe:Cl], as a Fe(III)-tetraphenylporphyrin complex containing chloride axial ligand and substituted hydrogen atoms by fluorine ones in the four phenyl rings, in comparison with its fluorine unsubstituted analogue [(TPP)Fe:Cl]. It was found that the parameters of Mossbauer spectra of both complexes are close to one another, and correspond to the high-spin state of Fe(III) ions, but they show the different temperature dependence and the quadrupole doublets in Mossbauer spectra show different asymmetry at low temperatures. Results of DFT calculations are analyzed in the light of catalytic activity of the halogenated complex. | pl |
dc.affiliation | Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego | pl |
dc.contributor.author | Kaczmarzyk, Tomasz | pl |
dc.contributor.author | Dziedzic-Kocurek, Katarzyna - 186427 | pl |
dc.contributor.author | Rutkowska, Iwona | pl |
dc.contributor.author | Dzilinski, Kazimierz | pl |
dc.date.accessioned | 2015-07-18T09:22:54Z | |
dc.date.available | 2015-07-18T09:22:54Z | |
dc.date.issued | 2015 | pl |
dc.date.openaccess | 0 | |
dc.description.accesstime | w momencie opublikowania | |
dc.description.number | 1 | pl |
dc.description.physical | 57-61 | pl |
dc.description.version | ostateczna wersja wydawcy | |
dc.description.volume | 60 | pl |
dc.identifier.doi | 10.1515/nuka-2015-0013 | pl |
dc.identifier.eissn | 1508-5791 | pl |
dc.identifier.issn | 0029-5922 | pl |
dc.identifier.project | ROD UJ / P | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/13325 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Udzielam licencji. Uznanie autorstwa - Użycie niekomercyjne - Bez utworów zależnych 3.0 Polska | * |
dc.rights.licence | CC-BY-NC-ND | |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/legalcode | * |
dc.share.type | otwarte czasopismo | |
dc.subject.en | catalytic activity | pl |
dc.subject.en | DFT calculations | pl |
dc.subject.en | electronic structure | pl |
dc.subject.en | iron(III)-[tetrakis (pentafluorophenyl)] | pl |
dc.subject.en | Mössbauer spectroscopy | pl |
dc.subject.en | porphyrin chloride | pl |
dc.subtype | Article | pl |
dc.title | Mössbauer study of a tetrakis (pentafluorophenyl) porphyrin iron (III) chloride in comparison with the fluorine unsubstituted analogue | pl |
dc.title.journal | Nukleonika | pl |
dc.title.volume | Proceedings of the 10th All-Polish Seminar on Mössbauer Spectroscopy OSSM 2014 15-18 June 2014, Wrocław, Poland | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |
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