Stereochemistry of Carbonylmetalloporphyrins. The Structure of (Pyridine)(carbonyl)(5,10,15,20-tetraphenylporphinato)iron(II)

Shie Ming Peng, James A Ibers*

*Corresponding author for this work

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230 Scopus citations

Abstract

The six-coordinate carbon monoxide complex of an iron(II) porphyrin, Fe(TPP)(CO)(Py) (TPP = 5,10,15,20-tetraphenylporphyrin dianion, Py = pyridine), has been prepared and its structure determined from three-dimensional x-ray diffraction data. The linear (179 (2)°) Fe-C-O arrangement found here is to be contrasted with the bent Fe-C-O arrangements reported for three carbon monoxide hemoproteins. The Fe-C and C-O distances are 1.77 (2) and 1.12 (2) Å, respectively. The average Fe-N (porphyrin) distance is 2.02 (3) Å, somewhat shorter than the Fe-N (Py) distance of 2.10 (1) Å trans to the CO group in this octahedral complex. The Fe atom is displaced only 0.02 Å from the porphyrin N4 plane toward the CO group. The porphyrin core is nearly planar and all bond parameters in the core agree well with those found in other porphyrins. The complex crystallizes with four formula units and eight benzene molecules in the monoclinic space group C2h 5-P21/c with a = 13.246 (17), b = 19.555 (26), c = 19.822 (25) Å, and β = 105.49 (3)°. The final agreement indices on Fo 2, based on the leastsquares refinement of 205 variables for 3161 observations (including Fo 2 ≤ 0), are R = 0.18 and Rw = 0.23. The conventional R index on Fo for reflections with Fo 2 ≥ 3σ(Fo 2) is 0.090.

Original languageEnglish (US)
Pages (from-to)8032-8036
Number of pages5
JournalJournal of the American Chemical Society
Volume98
Issue number25
DOIs
StatePublished - Dec 1 1976

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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