Mössbauer spectroscopy of reduced forms of a Fe-tetraphenylporphyrine complex

• Autorzy: Kaczmarzyk T. , Rutkowska I. , Dziliński K.

Identyfikatory

DOI

10.1515/nuka-2015-0014

• Konferencja: All-Polish Seminar on Mössbauer Spectroscopy OSSM 2014 (10th ; 15-18.06.2014 ; Wrocław, Poland)
• Języki publikacji: EN

Abstrakty

EN

Molecular and electronic structure changes during successive reduction of a Fe-tetraphenylporphyrin chloride [Fe(III)(TPP):Cl] complex are reported on the basis of Mössbauer spectroscopy and DFT calculations. It is established that the attachment of additional electrons to a neutral Fe(III)(TPP):Cl molecule leads to signifi cant shortening of Fe-N distances at the fi rst stage of the reduction Fe(III)(TPP):Cl →Fe(II)(TPP) and lengthening of these bonds at the second stage Fe(II)(TPP)→Fe(I)(TPP). Changes of other bond lengths of the porphyrin ring also appear but in less degree. Interaction of Fe(II) and Fe(I)(TPP) with tetrahydrofuran (THF) solvent is considered. Electron configuration of Fe(II)(TPP) corresponds to intermediate-spin (S = 1) state and in the case of Fe(I)(TPP) low-spin state (S = ½) is observed. Electron density distribution in Fe(II)- and Fe(I)(TPP) complexes, in association with Mössbauer data, is analyzed. Good correlation between experimental and theoretical results was obtained.

Słowa kluczowe

EN

DFT calculations; electronic structure; iron-(tetraphenyl)porphyrin; Mössbauer spectroscopy; reduction process

• Wydawca: Institute of Nuclear Chemistry and Technology
• Czasopismo: Nukleonika
• Rocznik: 2015
• Tom: Vol. 60, No. 1
• Strony: 51--55
• Opis fizyczny: Bibliogr. 26 poz., rys.

Twórcy

autor

Kaczmarzyk T.

• Institute of Physics, Częstochowa University of Technology, 19 Armii Krajowej Ave., 42-200 Częstochowa, Poland, Tel.: [phone], Fax: [phone]

autor

Rutkowska I.

• Institute of Physics, Częstochowa University of Technology, 19 Armii Krajowej Ave., 42-200 Częstochowa, Poland, Tel.: [phone], Fax: [phone]

autor

Dziliński K.

• Institute of Physics, Częstochowa University of Technology, 19 Armii Krajowej Ave., 42-200 Częstochowa, Poland, Tel.: [phone], Fax: [phone]

Bibliografia

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