Gas-phase structures of iron trihalides: A computational study of all iron trihalides and an electron diffraction study of iron trichloride

Zoltán Varga, Maria Kolonits, Magdolna Hargittai

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13 Scopus citations

Abstract

The molecular structures of the monomers and dimers of all iron trihalides, FeF3, FeCl3, FeBr3, and Fel3, were determined by computations, and the structure of iron trichloride monomers and dimers was determined also by gasphase electron diffraction. The thermal-average bond length, rg, of FeCl3 is 2.136(5) Å, and the estimated equilibrium bond length from experiment, 2.122(6) Å, is in excellent agreement with the computed value. Vibrational and thermodynamic properties have also been calculated for all species. The stability of iron trihalides decreases toward the iodide; neither the bromide nor the iodide can be evaporated without decomposition. The structures of isomers of trimers and tetramers for iron trichloride have also been calculated. The connection between the gas-phase and crystal-phase structures and the exceptional stability of the dimer is discussed.

Original languageEnglish (US)
Pages (from-to)1039-1045
Number of pages7
JournalInorganic Chemistry
Volume49
Issue number3
DOIs
StatePublished - Feb 1 2010

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