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

Usoltsev, Ilya; Eichler, Robert; Türler, Andreas (2016). Decomposition studies of group 6 hexacarbonyl complexes. Part 2: Modelling of the decomposition process. Radiochimica acta, 104(8), pp. 531-537. De Gruyter 10.1515/ract-2015-2447

[img]
Preview
Text
ract-2015-2447.pdf - Published Version
Available under License Publisher holds Copyright.

Download (437kB) | Preview

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.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Eichler, Robert and Türler, Andreas

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

0033-8230

Publisher:

De Gruyter

Language:

English

Submitter:

Franziska Bornhauser-Rufer

Date Deposited:

24 Jan 2017 09:26

Last Modified:

08 Apr 2017 02:35

Publisher DOI:

10.1515/ract-2015-2447

BORIS DOI:

10.7892/boris.93787

URI:

https://boris.unibe.ch/id/eprint/93787

Actions (login required)

Edit item Edit item
Provide Feedback