![](/images/graphics-bg.png)
Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F and I) : Ab initio and DFT calculations
Joint Authors
Djebaili, Abd al-Baqi
al-Ubaydi, Nawar Sufyan
Source
Journal of Saudi Chemical Society
Issue
Vol. 16, Issue 4 (31 Oct. 2012), pp.437-444, 8 p.
Publisher
Publication Date
2012-10-31
Country of Publication
Saudi Arabia
No. of Pages
8
Main Subjects
Topics
Abstract EN
Ab initio and DFT methods were used to investigate the interconversions of substituted polyacetylene conformers C10H6X6 (X = F, Cl and I) in the vapour phase.
The rates of this geometrical isomerization have been calculated and the Arrhenius parameters evaluated.
In the case of unsubstituted polyacetylene as the reference, the B3LYP Arrhenius parameters obtained are A1 = 2.99 • 1017 s–1 and Ea = 17.30 kcal mol–1.
The values of the equilibrium constant for the reaction have also been determined at various temperatures between 300 and 500 K and the value of the energies change calculated.
The results also suggest that the straightforward kinetics characterizing the majority of substituted polyacetylene isomerizations above 300 K.
The isomerization energies are positive and the barrier heights DEbarrier are expected to be sensitive for the magnitude of halogens effects.
According to geometries features the Cisfi Trans isomerization in the gas hase occurs by a rotational mechanism.
American Psychological Association (APA)
Djebaili, Abd al-Baqi& al-Ubaydi, Nawar Sufyan. 2012. Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F and I) : Ab initio and DFT calculations. Journal of Saudi Chemical Society،Vol. 16, no. 4, pp.437-444.
https://search.emarefa.net/detail/BIM-351814
Modern Language Association (MLA)
Djebaili, Abd al-Baqi& al-Ubaydi, Nawar Sufyan. Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F and I) : Ab initio and DFT calculations. Journal of Saudi Chemical Society Vol. 16, no. 4 (Oct. 2012), pp.437-444.
https://search.emarefa.net/detail/BIM-351814
American Medical Association (AMA)
Djebaili, Abd al-Baqi& al-Ubaydi, Nawar Sufyan. Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F and I) : Ab initio and DFT calculations. Journal of Saudi Chemical Society. 2012. Vol. 16, no. 4, pp.437-444.
https://search.emarefa.net/detail/BIM-351814
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 443-444
Record ID
BIM-351814