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

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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
Pages (from-to)1039-1045
Number of pages7
JournalInorganic Chemistry
Volume49
Issue number3
DOIs
Publication statusPublished - Feb 1 2010

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Phase structure
Electron diffraction
Iron
electron diffraction
Gases
chlorides
Dimers
vapor phases
iron
dimers
Bond length
Iodides
iodides
monomers
Monomers
trimers
Bromides
Isomers
Molecular structure
bromides

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Cite this

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title = "Gas-phase structures of iron trihalides: A computational study of all iron trihalides and an electron diffraction study of iron trichloride",
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) {\AA}, and the estimated equilibrium bond length from experiment, 2.122(6) {\AA}, 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.",
author = "Z. Varga and M. Kolonits and M. Hargittai",
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T1 - Gas-phase structures of iron trihalides

T2 - A computational study of all iron trihalides and an electron diffraction study of iron trichloride

AU - Varga, Z.

AU - Kolonits, M.

AU - Hargittai, M.

PY - 2010/2/1

Y1 - 2010/2/1

N2 - 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.

AB - 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.

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