The molecular structure of C2F4Fe(CO)3, by gas-phase electron diffraction

Beagley, B.; Schmidling, D.G.; Cruickshank, D. W. J.

doi:10.1107/s0567740873004802

Cited by 19 publications

(10 citation statements)

References 13 publications

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“…In both compounds the allene ligands occupy an equatorial position of the distorted trigonal‐bipyramidal coordination polyhedra with the allene carbon atoms (Figure 2), the iron atom and the equatorial carbonyl ligand in one plane. This principal geometry is also found in all other tetracarbonyl(alkene)iron complexes28 including tetracarbonyl(ethene)iron29 and tetracarbonyl(tetrafluoroethene)iron,30 which were structurally studied by electron diffraction and microwave spectroscopy. The only cumulene tetracarbonyliron complex studied by X‐ray crystallography is tetracarbonyl(tetraphenylbutatriene)iron 31.…”

Section: Resultsmentioning

confidence: 70%

Organometallic Chemistry of Fluorinated Allenes

2002

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Section: Resultsmentioning

confidence: 70%

Organometallic Chemistry of Fluorinated Allenes

2002

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“…Iron carbonyl compounds, containing C 2 F 4 as ligands, have been previously reported. 11,[17][18][19][20] Fe(CO) 4 (C 2 F 4 ) has been observed and studied by electron diffraction 19 and NMR. 20 Fe-(CO) 4 (C 2 F 4 ) 2 , which is thought to have two C 2 F 4 ligands arranged in a cyclic structure 17 so that its formula can be written as Fe(CO) 4 (CF 2 ) 4 , has absorptions at 2150, 2092, 2072, and 2056 cm -1 in hexane.…”

Section: Fe(comentioning

confidence: 99%

Gas Phase Study of the Kinetics of Formation and Dissociation of Fe(CO)₄L and Fe(CO)₃L₂ (L = C₂H₄ and C₂F₄)

House

Weitz

1997

J. Phys. Chem. A

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The bond dissociation energy for loss of C 2 H 4 from Fe(CO) 3 (C 2 H 4 ) 2 , produced by the reaction of C 2 H 4 + Fe(CO) 3 (C 2 H 4 ), has been determined as 21.3 ( 2.0 kcal/mol. An estimate is made for a lower limit for the bond dissociation energy of Fe(CO) 4 (C 2 H 4 ), which can be formed by reaction of CO + Fe(CO) 3 (C 2 H 4 ) or Fe (CO) 4 + C 2 H 4 with rate constants of (4.3 ( 0.8) × 10 -12 and (1.7 ( 0.2) × 10 -13 cm 3 /(molecule s) at 24 °C, respectively. The values for these bond dissociation energies are compared with those determined in prior studies of these systems. A new compound with infrared absorptions at 2147, 2091, and 2068 cm -1 is best assigned as Fe(CO) 3 (C 2 F 4 ) 2 . A rate constant of (5.4 ( 1.7) × 10 -12 cm 3 /(molecule s) at 24 °C is reported for the reaction of C 2 F 4 with Fe(CO) 3 (C 2 F 4 ) to form Fe(CO) 3 (C 2 F 4 ) 2 . Fe(CO) 4 (C 2 F 4 ) can be formed by reaction of C 2 F 4 and Fe(CO) 4 , with a rate constant of (1.8 ( 0.4) × 10 -14 cm 3 /(molecule s) at 24 °C. Infrared absorptions observed at 2135, 2074, and 2043 cm -1 are assigned to this species. The relative stabilities of the mono-and bisethylene and perfluoroethylene compounds of iron are compared. Where possible, they are also compared to the corresponding chromium compounds and are discussed in the context of current concepts regarding metal-olefin bonding.

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“…In the tetrafluoroethylene complex an angle between the K plane and the FCF plane of 139" has been observed via an x-ray investigation. 25 The MOS of the olefin complex that are derived from the az/bl pair (3dx,/3d,,) are not influenced significantly from the ethylene ligand. 4az(3dy,) and 1lb1(3dx,) at -11.21 and -11.33 eV are placed nearly in the center of gravity of the 22al and 21al separation and are strongly localized at the Fe center (86% and 91%).…”

Section: /29mentioning

confidence: 99%

Koopmans' defects in metal group VIII carbonyls—a many‐body approach

Böhm

Gleiter

1982

J Comput Chem

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The ionization potentials of iron pentacarbonyl (l), ethylene-iron tetracarbonyl (2), cobalt tetracarbonylhydride (31, and nickel tetracarbonyl(4) have been calculated using a Green's function perturbation method based on the INDO approximation. It is shown that the deviations from Koopmans' theorem are largest in the Co complex, while the smallest reorganization energies of strongly localized MOS with predominant metal 3d character are found in the Fe carbonyls 1 and 2. The calculated Koopmans' defects are analyzed by an investigation of the relaxation terms of the self-energy part and are compared with previous INDO results for Cr, Mn, and Fe tricarbonyl derivatives. Additionally, orbital energies, bond indices, and net charges for the ground states of 1-4 are calculated and compared with experimental data.

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The molecular structure of C₂F₄Fe(CO)₃, by gas-phase electron diffraction

Cited by 19 publications

References 13 publications

Organometallic Chemistry of Fluorinated Allenes

Organometallic Chemistry of Fluorinated Allenes

Gas Phase Study of the Kinetics of Formation and Dissociation of Fe(CO)₄L and Fe(CO)₃L₂ (L = C₂H₄ and C₂F₄)

Koopmans' defects in metal group VIII carbonyls—a many‐body approach

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The molecular structure of C2F4Fe(CO)3, by gas-phase electron diffraction

Cited by 19 publications

References 13 publications

Organometallic Chemistry of Fluorinated Allenes

Organometallic Chemistry of Fluorinated Allenes

Gas Phase Study of the Kinetics of Formation and Dissociation of Fe(CO)4L and Fe(CO)3L2 (L = C2H4 and C2F4)

Koopmans' defects in metal group VIII carbonyls—a many‐body approach

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The molecular structure of C₂F₄Fe(CO)₃, by gas-phase electron diffraction

Gas Phase Study of the Kinetics of Formation and Dissociation of Fe(CO)₄L and Fe(CO)₃L₂ (L = C₂H₄ and C₂F₄)