Prediction of the Bond Lengths, Vibrational Frequencies, and Bond Dissociation Energy of Octahedral Seaborgium Hexacarbonyl, Sg(CO)<sub>6</sub>

Nash, Clinton S.; Bursten, Bruce E.

doi:10.1021/ja9928273

Cited by 30 publications

(46 citation statements)

References 30 publications

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“…Due to the indirect relativistic effect the -symmetric orbitals are more delocalised. This strengthens thebackbonding in the Sg−CO bond compared to that in the lighter homologs [15].…”

Section: Introductionmentioning

confidence: 65%

“…Theoretical predictions suggest the carbon-metal bond in the seaborgium hexacarbonyl complex to be influenced by these effects. Due to the relativistic contraction of the 1/2 and orbitals, the -donation bonding is predicted to become slightly weaker in carbonyl complexes of transactinide elements than in their lighter homologs [15]. Due to the indirect relativistic effect the -symmetric orbitals are more delocalised.…”

Section: Introductionmentioning

confidence: 99%

“…Carbon monoxide is a very strong ligand, a gooddonor and -acceptor, and carbonyl complexes are in the focus of many theoretical studies; see, e.g., [11][12][13][14][15]. The dominant interactions in the bonding between the transition metal and the ligand are i) the interaction of the Highest Occupied Molecular Orbital (HOMO) of the CO molecule with an empty -symmetric atomic orbital of the metal and ii) the interaction between occupied -type dorbitals of the metal and the 2 * orbital (Lowest Unoccupied Molecular Orbital, LUMO) of CO.…”

Section: Introductionmentioning

confidence: 99%

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In-situ formation, thermal decomposition, and adsorption studies of transition metal carbonyl complexes with short-lived radioisotopes

et al. 2014

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Abstract:We report on the in-situ synthesis of metal carbonyl complexes with short-lived isotopes of transition metals. Complexes of molybdenum, technetium, ruthenium and rhodium were synthesized by thermalisation of products of neutron-induced fission of 249 Cf in a carbon monoxide-nitrogen mixture. Complexes of tungsten, rhenium, osmium, and iridium were synthesized by thermalizing short-lived isotopes produced in 24 Mg-induced fusion evaporation reactions in a carbon monoxide containing atmosphere. The chemical reactions took place at ambient temperature and pressure conditions. The complexes were rapidly transported in a gas stream to collection setups or gas phase chromatography devices. was studied. We also studied the stability of some of the complexes, showing that these start to decompose at temperatures above 300 ∘ C in contact with a quartz surface.Our studies lay a basis for the investigation of such complexes with transactinides.

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“…Due to the indirect relativistic effect the -symmetric orbitals are more delocalised. This strengthens thebackbonding in the Sg−CO bond compared to that in the lighter homologs [15].…”

Section: Introductionmentioning

confidence: 65%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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In-situ formation, thermal decomposition, and adsorption studies of transition metal carbonyl complexes with short-lived radioisotopes

et al. 2014

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“…The enthalpy of adsorption for Sg(CO) 6 on a quartz surface was found to be in a good agreement with the prediction from [2], which indirectly verified the presumed chemical state. Earlier, Sg(CO) 6 was predicted to be slightly more stable than the complex of its lighter homologue W(CO) 6 [3].…”

Section: Introductionmentioning

confidence: 99%

Decomposition studies of group 6 hexacarbonyl complexes. Part 2: Modelling of the decomposition process

2016

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Abstract:The decomposition behavior of group 6 metal hexacarbonyl complexes (M(CO) 6 ) in a tubular flow reactor is simulated. A microscopic Monte-Carlo based model is presented for assessing the first bond dissociation enthalpy of M(CO) 6 complexes. The suggested approach superimposes a microscopic model of gas adsorption chromatography with a first-order heterogeneous decomposition model. The experimental data on the decomposition of Mo(CO) 6 and W(CO) 6 are successfully simulated by introducing available thermodynamic data. Thermodynamic data predicted by relativistic density functional theory is used in our model to deduce the most probable experimental behavior of the corresponding Sg carbonyl complex. Thus, the design of a chemical experiment with Sg(CO) 6 is suggested, which is sensitive to benchmark our theoretical understanding of the bond stability in carbonyl compounds of the heaviest elements.

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“…First of all, stability of Sg(CO) 6 had to be known. A work [16] based on the CCSD RECPs calculations have shown that the first bond dissociation energy (FBDE), M(CO) 6 → M(CO) 5 + CO, should increase in group 6, reaching 2.20 eV for Sg(CO) 6 . The Sg(CO) 6 was, indeed, synthesised and experiments are on the way to measure its FBDE.…”

Section: Gas-phase Experimentsmentioning

confidence: 99%

Theoretical chemistry of superheavy elements: Support for experiment

Pershina

2016

EPJ Web Conf.

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Abstract. Spectacular developments in the relativistic quantum theory and computational algorithms in the last few decades allowed for accurate calculations of properties of the superheavy elements (SHE) and their compounds. Often conducted in a close link to the experimental research, these investigations helped predict and interpret an outcome of sophisticated and expensive experiments with single atoms and to reveal the magnitude and importance of relativistic effects.

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Prediction of the Bond Lengths, Vibrational Frequencies, and Bond Dissociation Energy of Octahedral Seaborgium Hexacarbonyl, Sg(CO)₆

Cited by 30 publications

References 30 publications

In-situ formation, thermal decomposition, and adsorption studies of transition metal carbonyl complexes with short-lived radioisotopes

In-situ formation, thermal decomposition, and adsorption studies of transition metal carbonyl complexes with short-lived radioisotopes

Decomposition studies of group 6 hexacarbonyl complexes. Part 2: Modelling of the decomposition process

Theoretical chemistry of superheavy elements: Support for experiment

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Prediction of the Bond Lengths, Vibrational Frequencies, and Bond Dissociation Energy of Octahedral Seaborgium Hexacarbonyl, Sg(CO)6

Cited by 30 publications

References 30 publications

In-situ formation, thermal decomposition, and adsorption studies of transition metal carbonyl complexes with short-lived radioisotopes

In-situ formation, thermal decomposition, and adsorption studies of transition metal carbonyl complexes with short-lived radioisotopes

Decomposition studies of group 6 hexacarbonyl complexes. Part 2: Modelling of the decomposition process

Theoretical chemistry of superheavy elements: Support for experiment

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Product

Resources

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Prediction of the Bond Lengths, Vibrational Frequencies, and Bond Dissociation Energy of Octahedral Seaborgium Hexacarbonyl, Sg(CO)₆