cheminform abstract: gas-phase structures of iron trihalides: a computational study of all iron...

ChemInform 2010, 41, issue 23 © 2010 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim www.cheminform.wiley-vch.de Structure C 1000 DOI: 10.1002/chin.201023001 Gas-Phase Structures of Iron Trihalides: A Computational Study of all Iron Tri- halides and an Electron Diffraction Study of Iron Trichloride. — The molecular structures of the monomers and dimers of FeX3 (X: F, Cl, Br, I) are determined by DFT computations, and the structure of FeCl3 monomers and dimers is also characterized by gas phase electron diffraction. The stability of the compounds decreases towards the iodide. Neither the bromide nor the iodide can be evaporated without decomposition. The structures of trimers and tetramers for FeCl3 are also computed, and the connection between the gas phase and crystal structures and the exceptional stability of the dimer is discussed. — (VARGA, Z.; KOLONITS, M.; HARGITTAI*, M.; Inorg. Chem. 49 (2010) 3, 1039-1045; Mater. Struct. Model. Res. Group, Budapest Univ. Technol. Econ., H-1521 Budapest, Hung.; Eng.) — W. Pewestorf 23- 001

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$Page 1: ChemInform Abstract: Gas-Phase Structures of Iron Trihalides: A Computational Study of all Iron Trihalides and an Electron Diffraction Study of Iron Trichloride$

www.cheminform.wiley-vch.de

StructureC 1000 DOI: 10.1002/chin.201023001

Gas-Phase Structures of Iron Trihalides: A Computational Study of all Iron Tri-halides and an Electron Diffraction Study of Iron Trichloride. — The molecular structures of the monomers and dimers of FeX3 (X: F, Cl, Br, I) are determined by DFT computations, and the structure of FeCl3 monomers and dimers is also characterized by gas phase electron diffraction. The stability of the compounds decreases towards the iodide. Neither the bromide nor the iodide can be evaporated without decomposition. The structures of trimers and tetramers for FeCl3 are also computed, and the connection between the gas phase and crystal structures and the exceptional stability of the dimer is discussed. — (VARGA, Z.; KOLONITS, M.; HARGITTAI*, M.; Inorg. Chem. 49 (2010) 3, 1039-1045; Mater. Struct. Model. Res. Group, Budapest Univ. Technol. Econ., H-1521 Budapest, Hung.; Eng.) — W. Pewestorf

23- 001

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