Mössbauer spectroscopy of reduced forms of a Fe-tetraphenylporphyrine complex

• Autorzy: Tomasz Kaczmarzyk , Iwona Rutkowska , Kazimierz Dziliński
• 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 significant shortening of Fe-N distances at the first 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

• Czasopismo: Nukleonika
• Rocznik: 2015
• Tom: 60
• Numer: 1
• Strony: 51-55

Daty

wydano

2015-03-01

otrzymano

2014-06-18

zaakceptowano

2014-11-15

online

2015-03-12

Twórcy

autor

Tomasz Kaczmarzyk

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

autor

Iwona Rutkowska

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

autor

Kazimierz Dziliński

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

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Identyfikatory

DOI

10.1515/nuka-2015-0014