<abstract xmlns="http://www.w3.org/1999/xhtml"><p>Mössbauer 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<sub>20</sub>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 Mössbauer 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 Mössbauer spectra show different asymmetry at low temperatures. Results of DFT calculations are analyzed in the light of catalytic activity of the halogenated complex.</p></abstract>

Mössbauer 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 [(F20TPP)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 Mössbauer 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 Mössbauer spectra show different asymmetry at low temperatures. Results of DFT calculations are analyzed in the light of catalytic activity of the halogenated complex.

Mössbauer study of a tetrakis (pentafluorophenyl) porphyrin iron (III) chloride in comparison with the fluorine unsubstituted analogue

Institute of Physics, Częstochowa University of Technology, 19 Armii Krajowej Ave., 42-200 Częstochowa, Poland, Tel.: +48 34 325 0177, Fax: +48 34 325 0975

Institute of Physics, Jagiellonian University, 4 Reymonta Str., 30-059 Kraków, Poland

Nukleonika

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Mössbauer investigations, in association with density functional theory (DFT) calculations, have been conducted for the molecular and electronic structures of...

Mössbauer study of a tetrakis (pentafluorophenyl) porphyrin iron (III) chloride in comparison with the fluorine unsubstituted analogue

Published Online: Mar 12, 2015

Page range: 57 - 61

Received: Jun 18, 2014

Accepted: Nov 04, 2014

DOI: https://doi.org/10.1515/nuka-2015-0013

Keywords
catalytic activity, DFT calculations, electronic structure, iron(III)-[tetrakis (pentafluorophenyl)], Mössbauer spectroscopy, porphyrin chloride

© Tomasz Kaczmarzyk, Katarzyna Dziedzic-Kocurek, Iwona Rutkowska, Kazimierz Dziliński

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Mössbauer study of a tetrakis (pentafluorophenyl) porphyrin iron (III) chloride in comparison with the fluorine unsubstituted analogue

Published Online: Mar 12, 2015

Page range: 57 - 61

Received: Jun 18, 2014

Accepted: Nov 04, 2014

DOI: https://doi.org/10.1515/nuka-2015-0013

Keywordscatalytic activity, DFT calculations, electronic structure, iron(III)-[tetrakis (pentafluorophenyl)], Mössbauer spectroscopy, porphyrin chloride

© Tomasz Kaczmarzyk, Katarzyna Dziedzic-Kocurek, Iwona Rutkowska, Kazimierz Dziliński

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Keywords
catalytic activity, DFT calculations, electronic structure, iron(III)-[tetrakis (pentafluorophenyl)], Mössbauer spectroscopy, porphyrin chloride