ChemInform Abstract: ATOMIC STRUCTURE OF CRYSTALS OF A DIBROMORHENIUM ACETATE DIMER

Koz'min, P. A.; Surazhskaya, M. D.; Larina, T. B.

doi:10.1002/chin.198116076

Cited by 3 publications

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“…While there are no technetium compounds that exactly correspond to the Tc 2 4+ ones for which we have carried out our calculations, there are similar ones with Tc 2 5+ cores. For Tc 2 (O 2 CCH 3 ) 4 Cl and K[Tc 2 (O 2 CCH 3 ) 4 Cl 2 ] the reported Tc−Tc distances25a are both about 2.13 Å, and the value in the neutral Tc 2 (O 2 CCH 3 ) 4 molecule should not differ by more than 0.01−0.03 Å from this. Similarly, the Tc 2 (PhNCHNPh) 4 Cl compound has Tc−Tc = 2.12 Å 25b…”

Section: Resultsmentioning

confidence: 87%

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Density Functional Theory Study of Transition-Metal Compounds Containing Metal−Metal Bonds. 1. Molecular Structures of Dinuclear Compounds by Complete Geometry Optimization

1997

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Complete geometry optimizations were carried out by methods of density functional theory to study molecular structures of dinuclear transition-metal compounds containing metal-metal bonds of various orders. It is shown that the structures of the dinuclear compounds can be accurately predicted by DFT methods. In particular, we show that accurate geometry optimization can be performed efficiently by using small basis sets in the calculations. Furthermore, an effective core potential approximation may be incorporated into the DFT calculations for computational effectiveness without losing much accuracy. The molecules included in this study were M 2 (O 2 CH) 4

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Section: Resultsmentioning

confidence: 87%

“…For Tc 2 (O 2 CCH 3 ) 4 Cl and K[Tc 2 (O 2 CCH 3 ) 4 Cl 2 ] the reported Tc−Tc distances25a are both about 2.13 Å, and the value in the neutral Tc 2 (O 2 CCH 3 ) 4 molecule should not differ by more than 0.01−0.03 Å from this. Similarly, the Tc 2 (PhNCHNPh) 4 Cl compound has Tc−Tc = 2.12 Å 25b…”

Section: Resultsmentioning

confidence: 87%

Density Functional Theory Study of Transition-Metal Compounds Containing Metal−Metal Bonds. 1. Molecular Structures of Dinuclear Compounds by Complete Geometry Optimization

1997

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“…[9,10] The study of Tc 2 (O 2 CCH 3 ) 2 Cl 4 also permitted to better understand the influence of acetate ligand on the Tc-Tc bonding. [11] Currently, only five compounds containing a Tc 2 n+ (n = 5, 6) units coordinated to acetate and halogen ligands are structurally characterized: Tc 2 (O 2 CCH 3 ) 4 X [12,13] , K[Tc 2 (O 2 CCH 3 ) 4 Cl 2 ] and Tc 2 (O 2 CCH 3 ) 4 X 2 (X = Cl, Br), [14,15] and no complexes with multiple metal-metal bonds coordinated to iodide ligands have been reported yet. H 2 O 2 .…”

Section: Introductionmentioning

confidence: 99%

Hydrothermal synthesis and solid-state structures of polynuclear technetium iodide compounds

Kerlin

Poineau

Forster

et al. 2015

Inorganica Chimica Acta

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Two new technetium iodide compounds, Tc 2 (O 2 CCH 3 ) 4 I and K[Tc 8 (μ-I) 8 I 4 ]I, were synthesized in an autoclave from the reaction of KTcO 4 in glacial acetic acid with hydroiodic acid and/or alkali metal iodide salts at 210 ºC under 60-70 atm hydrogen pressure. The structures of Tc 2 (O 2 CCH 3 ) 4 I and K[Tc 8 (μ-I) 8 I 4 ]I were solved by single-crystal X-ray diffraction. The compound Tc 2 (O 2 CCH 3 ) 4 I crystallizes in the monoclinic space group C2/m with a = 7.1194(6) Å, b = 14.5851(13) Å, c = 7.1586(6) Å, and β = 110.9540(10)º. The structure of Tc 2 (O 2 CCH 3 ) 4 I consists of infinite chains of Tc 2 (O 2 CCH 3 ) 4 + units linked by bridging iodides, an arrangement similar to the one found in Tc 2 (O 2 CCH 3 ) 4 X (X = Cl, Br). The Tc-Tc separation in Tc 2 (O 2 CCH 3 ) 4 I (i.e., 2.1146(4) Å) is consistent with the presence of a Tc-Tc bond of order 3.5. Magnetic susceptibility measurements reveal Tc 2 (O 2 CCH 3 ) 4 I to be paramagnetic (μ eff = 1.84 B.M.) and support the electronic configuration        1 for the Tc 2 5+ unit in the compound. The compound K[Tc 8 (μ-I) 8 I 4 ]I crystallizes in the monoclinic space group P2 1 /n with a = 8.0018(5) Å, b = 14.5125(10) Å, c = 13.1948(9) Å, and β = 102.3090(10)º, and is the first octanuclear technetium iodide cluster to be reported. The Tc-Tc separations in the [Tc 8 (μ-I) 8 I 4 ] cluster (i.e., 2.164(3) Å, 2.5308(8) Å and 2.72(3) Å) suggest the presence of Tc≡Tc triple bonds, Tc=Tc double bonds and Tc-Tc single bonds.

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“…X-ray crystal structure determinations on K[Tc2(O2CCH3)4C12] and Tca(O2CCH3hCI have been completed 2~ 21). The former salt contains the dinuclear [Tc2(O2CCH3)4CI2]-anion with Tc-Tc and Tc-CI distances of 2.126/~ and 2.589 A, respectively 2~ The complex Tc2(O2CCH3)4C1 has a structure closely akin to that of To2(hphCl (hp is the anion of 2-hydroxypyridine) 22), in which chains of [Tc2(O2CCH3)4] + units are linked by bridging chloride ligands 21). In all instances, the To-To distances of the acetate and hp derivatives of the T~ + core are shorter than the To-To distance in the quadruply bonded pivalate Tc2(O2CCMe3)4C12 (2.192/~); this trend mirrors that found for the [Tc2Cls] 3-and [Tc2CIs] 2-ions (vide supra).…”

Section: Metal-metal Multiple Bonds In Dinuclear Clustersmentioning

confidence: 99%

Metal-metal multiple bonds in dinuclear clusters

Cotton

Walton

Structure and Bonding

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Just over 20 years have elapsed since the first recognition of the existence of compounds that contain metal-metal multiple bonds. The present article surveys many of the important developments that have occurred in this field since the publication in 1982 of the text "Multiple Bonds Between Metal Atoms" by the present authors. Detailed updates are provided of the chemistry surrounding ditungsten, ditechnetium, and dirhenium complexes that possess quadruple bonds (o2n462 electronic configuration) and electron-rich triple bonds (az~4626 .2 electronic configuration). The rapidly develop-4+ S+ ing chemistry of multiply bonded diruthenium and diosmium complexes that possess the M2 , Mz , and/vl~2 + cores, especially those containing ligand bridges, is also surveyed. Additional topics that have been covered are the following: the reactivity of dimolybdenum(III) and ditungsten(III) hexaalkoxides; the chemistry of singly bonded diplatinum(III) complexes; experimental and theoretical aspects of the bonding in (Cr~Cr) 4 § complexes; the diatomics Mo2, Cr2, V2 and Ru2; and the photoelectron spectroscopy, optical activity, and M-M bond length/bond order and charge correlations that characterize compounds that contain metal-metal multiple bonds.

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ChemInform Abstract: ATOMIC STRUCTURE OF CRYSTALS OF A DIBROMORHENIUM ACETATE DIMER

Abstract: Die röntgenographisch untersuchte Titelverbindung (Pl; Z=1) ist aus trans‐konfigurierten Dimeren mit Re‐Re‐Vierfachbindung (Re‐Re 2.216 A) aufgebaut, die über die axialen Br‐Brückenatome zu unendlichen Ketten verknüpft sind.

Cited by 3 publications

References 0 publications

Density Functional Theory Study of Transition-Metal Compounds Containing Metal−Metal Bonds. 1. Molecular Structures of Dinuclear Compounds by Complete Geometry Optimization

Density Functional Theory Study of Transition-Metal Compounds Containing Metal−Metal Bonds. 1. Molecular Structures of Dinuclear Compounds by Complete Geometry Optimization

Hydrothermal synthesis and solid-state structures of polynuclear technetium iodide compounds

Metal-metal multiple bonds in dinuclear clusters

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