The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4−

Cao, Zexing; Wu, Wei; Zhang, Q.

doi:10.1016/s0166-1280(99)00051-2

Cited by 15 publications

(23 citation statements)

References 49 publications

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“…The results suggest that the ground states of [FeO 4 ] – and [η 2 ‐O 2 FeO 2 ] – have about the same energy and that the Jahn–Teller effect for the former is very small . Theoretical calculations of the [FeO 4 ] – anion have also been included in studies with a broader scope by M. Atanasov , G. Gutsev et al, Z. Cao et al, E. L. Uzunova , and P. Jena et al There is agreement that the anion [FeO 4 ] – is thermodynamically more stable than the parent neutral molecule [FeO 4 ] …”

Section: Tetraoxoferrate(vii) [Feo4]–mentioning

confidence: 92%

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The History and the Current Revival of the Oxo Chemistry of Iron in its Highest Oxidation States: Fe^VI – Fe^VIII

Schmidbaur

2018

Zeitschrift anorg allge chemie

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The history of the oxo compounds of iron in its highest oxidation states is reviewed and modern activities in this long neglected area of inorganic chemistry are highlighted. The chemistry of ferrates(VI) is the most rapidly advancing branch owing to several potential applications in diverse fields such as environmental chemistry and energy storage. Convenient and high‐yield preparations of ferrates(VI) in high purity are presented, followed by a coverage of the analytical, spectroscopic, and structural characterization in the solid and in solution, with a focus on the stability of these compounds, which had long been under‐estimated. Particular attention has been paid to the fascinating mechanisms that have been proposed for the intriguing “self‐decay” of the [FeO4]2– dianion. Redox processes with inorganic and organic substrates are summarized including fresh and waste water treatment on the one hand and “super‐iron batteries” on the other. Recent advances in the experimental and computational approach to ferrates(VII) [FeO4]– and the elusive “iron tetroxide” [FeO4] are described.

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Section: Tetraoxoferrate(vii) [Feo4]–mentioning

confidence: 92%

“…These recent papers, were preceded by a large number of other contributions to this busy area of computational chemistry, some of which have been already mentioned above , . There is almost general agreement now about the characteristics to be expected for a [FeO 4 ] species.…”

Section: Iron Tetroxide Feviiio4?mentioning

confidence: 99%

The History and the Current Revival of the Oxo Chemistry of Iron in its Highest Oxidation States: Fe^VI – Fe^VIII

Schmidbaur

2018

Zeitschrift anorg allge chemie

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“…21, 22 However, ab initio and hybrid DFT calculations revealed that the tetraoxide structure is less stable than the (η 2 -O 2 )FeO 2 structure. 23 Anion photoelectron spectroscopic study also suggested that the observed FeO 4 species is due to (η 2 -O 2 )FeO 2 . 19 Both the sideon and end-on bonded dioxygen-iron dioxide complexes were formed via the reactions between FeO 2 and O 2 in solid argon.…”

Section: Introductionmentioning

confidence: 93%

Formation and Characterization of Two FeO₃ Isomers in Solid Argon

Gong

Zhou

2008

J. Phys. Chem. A

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Two FeO 3 isomers were prepared and characterized using matrix isolation infrared spectroscopy and theoretical calculations. The iron monoxide molecules produced from laser evaporation of the bulk iron oxide target react with dioxygen in solid argon to form the (eta (2)-O 2)FeO complex spontaneously on annealing. The (eta (2)-O 2)FeO complex was predicted to have a (5)B 2 ground state with a planar C 2 v structure, in which the O 2 fragment is side-on bonded to the iron center. The (eta (2)-O 2)FeO complex rearranges to the more stable iron trioxide isomer upon visible light (lambda > 500 nm) irradiation. The iron trioxide molecule was predicted to have a closed-shell singlet ground state with a planar D 3 h symmetry, in which the iron possesses a +6 oxidation state.

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“…The ground state of iron tetraoxide is a matter of controversy. Although pure density functional theory (DFT) methods have predicted a tetrahedral oxo-geometry for the ground singlet state of FeO 4 , ab initio and hybrid HF-DFT methods favored a peroxo-state of C 2 v symmetry. However, the difference between total energies of these two states is only 0.2 eV at the BPW91/6-311+G* level.…”

Section: Introductionmentioning

confidence: 99%

Structure and Spectroscopic Properties of Iron Oxides with the High Content of Oxygen: FeO_n and FeO_n⁻ (n = 5−12)

et al. 2010

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The electronic and geometrical structures of oxygen-rich neutral and negatively charged FeO(5), FeO(6), FeO(7), FeO(8), FeO(9), FeO(10), FeO(11), and FeO(12) clusters were obtained using density functional theory with generalized gradient approximation. With the exception of FeO(11) and FeO(12), all clusters are found to possess a large number of isomers composed of oxo, peroxo, superoxo, and ozonide fragments that are closely spaced in total energy, especially for n = 7 and 8. The preferable structures of FeO(12) are composed of superoxo groups with different orientations. All the neutral species possess rather large electron affinities, which range from 3.24 eV (FeO(8)) to 3.95 eV (FeO(5)). Although all of the lowest energy states were found to possess positive vibrational frequencies and thus are geometrically stable, the states are thermodynamically unstable against dissociation to FeO(4) + (n - 4)/2 O(2) for n = 6, 8, 10, and 12 and FeO(5) + (n - 5)/2 O(2) for n = 7, 9, and 11. In particular, the decay of FeO(12) is exothermic by 34 kcal/mol.

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The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4−

Cited by 15 publications

References 49 publications

The History and the Current Revival of the Oxo Chemistry of Iron in its Highest Oxidation States: Fe^VI – Fe^VIII

The History and the Current Revival of the Oxo Chemistry of Iron in its Highest Oxidation States: Fe^VI – Fe^VIII

Formation and Characterization of Two FeO₃ Isomers in Solid Argon

Structure and Spectroscopic Properties of Iron Oxides with the High Content of Oxygen: FeO_n and FeO_n⁻ (n = 5−12)

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The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4−

Cited by 15 publications

References 49 publications

The History and the Current Revival of the Oxo Chemistry of Iron in its Highest Oxidation States: FeVI – FeVIII

The History and the Current Revival of the Oxo Chemistry of Iron in its Highest Oxidation States: FeVI – FeVIII

Formation and Characterization of Two FeO3 Isomers in Solid Argon

Structure and Spectroscopic Properties of Iron Oxides with the High Content of Oxygen: FeOn and FeOn− (n = 5−12)

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The History and the Current Revival of the Oxo Chemistry of Iron in its Highest Oxidation States: Fe^VI – Fe^VIII

The History and the Current Revival of the Oxo Chemistry of Iron in its Highest Oxidation States: Fe^VI – Fe^VIII

Formation and Characterization of Two FeO₃ Isomers in Solid Argon

Structure and Spectroscopic Properties of Iron Oxides with the High Content of Oxygen: FeO_n and FeO_n⁻ (n = 5−12)