Effect of the heterocyclic ligand in iron porphyrinate complex on the strength of the bond between iron and CO molecule

P. O. Krasnov; A. A. Kuzubov; T. A. Romanova; P. V. Avramov

doi:10.1023/B:RUCO.0000040723.86642.1c

Effect of the heterocyclic ligand in iron porphyrinate complex on the strength of the bond between iron and CO molecule

P. O. Krasnov, A. A. Kuzubov, T. A. Romanova, P. V. Avramov

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Abstract

The geometry and the electronic structure of iron porphyrinate complexes with various heterocyclic molecules in the fifth coordination position and a CO molecule in the sixth position were studied by density functional theory calculations. In the series of complexes with furan, imidazole, and pyrimidine, the bond between the Fe atom and CO is weakened due to the decrease in the overlap of the corresponding AOs.

Original language	English
Pages (from-to)	634-638
Number of pages	5
Journal	Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
Volume	30
Issue number	9
DOIs	https://doi.org/10.1023/B:RUCO.0000040723.86642.1c
State	Published - Sep 2004

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abstract = "The geometry and the electronic structure of iron porphyrinate complexes with various heterocyclic molecules in the fifth coordination position and a CO molecule in the sixth position were studied by density functional theory calculations. In the series of complexes with furan, imidazole, and pyrimidine, the bond between the Fe atom and CO is weakened due to the decrease in the overlap of the corresponding AOs.",

author = "Krasnov, {P. O.} and Kuzubov, {A. A.} and Romanova, {T. A.} and Avramov, {P. V.}",

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AU - Kuzubov, A. A.

AU - Romanova, T. A.

AU - Avramov, P. V.

PY - 2004/9

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N2 - The geometry and the electronic structure of iron porphyrinate complexes with various heterocyclic molecules in the fifth coordination position and a CO molecule in the sixth position were studied by density functional theory calculations. In the series of complexes with furan, imidazole, and pyrimidine, the bond between the Fe atom and CO is weakened due to the decrease in the overlap of the corresponding AOs.

AB - The geometry and the electronic structure of iron porphyrinate complexes with various heterocyclic molecules in the fifth coordination position and a CO molecule in the sixth position were studied by density functional theory calculations. In the series of complexes with furan, imidazole, and pyrimidine, the bond between the Fe atom and CO is weakened due to the decrease in the overlap of the corresponding AOs.

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SN - 1070-3284

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ER -

Effect of the heterocyclic ligand in iron porphyrinate complex on the strength of the bond between iron and CO molecule

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