Iron dihalides: Structures and thermodynamic properties from computation and an electron diffraction study of iron diiodide

Zoltán Varga; Mária Kolonits; Magdolna Hargittai

doi:10.1007/s11224-010-9713-8

Iron dihalides: Structures and thermodynamic properties from computation and an electron diffraction study of iron diiodide

Zoltán Varga, Mária Kolonits, Magdolna Hargittai

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

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Abstract

The molecular structures, vibrational frequencies, and thermodynamic properties of all four monomeric and dimeric iron dihalide molecules, FeF ₂, FeCl₂, FeBr₂, and FeI₂, were determined by quantum chemical calculations and the structure of iron diiodide also by gas-phase electron diffraction (ED). The earlier ED study of iron dibromide was also repeated. All iron dihalides are stable molecules in contrast to the iron trihalides, for which FeBr₃ and FeI₃ are unstable and easily decompose to the corresponding dihalides. The structures of the trimers and tetramers of FeCl₂ were also calculated and compared to the crystal structure.

Original language	English (US)
Pages (from-to)	327-336
Number of pages	10
Journal	Structural Chemistry
Volume	22
Issue number	2
DOIs	https://doi.org/10.1007/s11224-010-9713-8
State	Published - Apr 2011

Bibliographical note

Funding Information:
Acknowledgment We thank the Hungarian Research Fund (OTKA K 60365) for their support and acknowledge the additional computer time of the National Information Infrastructure Development Program of Hungary.

Keywords

Crystal structure
Iron dibromide
Iron dichloride
Iron difluoride
Iron diiodide
Molecular structure
Thermodynamics

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10.1007/s11224-010-9713-8

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title = "Iron dihalides: Structures and thermodynamic properties from computation and an electron diffraction study of iron diiodide",

abstract = "The molecular structures, vibrational frequencies, and thermodynamic properties of all four monomeric and dimeric iron dihalide molecules, FeF 2, FeCl2, FeBr2, and FeI2, were determined by quantum chemical calculations and the structure of iron diiodide also by gas-phase electron diffraction (ED). The earlier ED study of iron dibromide was also repeated. All iron dihalides are stable molecules in contrast to the iron trihalides, for which FeBr3 and FeI3 are unstable and easily decompose to the corresponding dihalides. The structures of the trimers and tetramers of FeCl2 were also calculated and compared to the crystal structure.",

keywords = "Crystal structure, Iron dibromide, Iron dichloride, Iron difluoride, Iron diiodide, Molecular structure, Thermodynamics",

author = "Zolt{\'a}n Varga and M{\'a}ria Kolonits and Magdolna Hargittai",

note = "Funding Information: Acknowledgment We thank the Hungarian Research Fund (OTKA K 60365) for their support and acknowledge the additional computer time of the National Information Infrastructure Development Program of Hungary.",

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T2 - Structures and thermodynamic properties from computation and an electron diffraction study of iron diiodide

AU - Varga, Zoltán

AU - Kolonits, Mária

AU - Hargittai, Magdolna

N1 - Funding Information: Acknowledgment We thank the Hungarian Research Fund (OTKA K 60365) for their support and acknowledge the additional computer time of the National Information Infrastructure Development Program of Hungary.

PY - 2011/4

Y1 - 2011/4

N2 - The molecular structures, vibrational frequencies, and thermodynamic properties of all four monomeric and dimeric iron dihalide molecules, FeF 2, FeCl2, FeBr2, and FeI2, were determined by quantum chemical calculations and the structure of iron diiodide also by gas-phase electron diffraction (ED). The earlier ED study of iron dibromide was also repeated. All iron dihalides are stable molecules in contrast to the iron trihalides, for which FeBr3 and FeI3 are unstable and easily decompose to the corresponding dihalides. The structures of the trimers and tetramers of FeCl2 were also calculated and compared to the crystal structure.

AB - The molecular structures, vibrational frequencies, and thermodynamic properties of all four monomeric and dimeric iron dihalide molecules, FeF 2, FeCl2, FeBr2, and FeI2, were determined by quantum chemical calculations and the structure of iron diiodide also by gas-phase electron diffraction (ED). The earlier ED study of iron dibromide was also repeated. All iron dihalides are stable molecules in contrast to the iron trihalides, for which FeBr3 and FeI3 are unstable and easily decompose to the corresponding dihalides. The structures of the trimers and tetramers of FeCl2 were also calculated and compared to the crystal structure.

KW - Crystal structure

KW - Iron dibromide

KW - Iron dichloride

KW - Iron difluoride

KW - Iron diiodide

KW - Molecular structure

KW - Thermodynamics

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JO - Structural Chemistry

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ER -

Iron dihalides: Structures and thermodynamic properties from computation and an electron diffraction study of iron diiodide

Abstract

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