Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F, Br and I) : semi empirical RM1 study
Author
Source
Journal of Saudi Chemical Society
Issue
Vol. 19, Issue 2 (31 Mar. 2015), pp.163-171, 9 p.
Publisher
Publication Date
2015-03-31
Country of Publication
Saudi Arabia
No. of Pages
9
Main Subjects
Topics
Abstract EN
The newly semi empirical RM1 was used to investigate the interconversions of substituted (F, Cl, Br and I) polyacetylene conformers in the vapor phase.
The rates of this geometrical isomerization have been measured and the Arrhenius parameters evaluated.
In the case of unsubstituted polyacetylene as the reference, the Arrhenius parameters obtained are A1= 1.73.
1012 s1 and Ea= 0.40 kcal mol1.
The values of the equilibrium constant for the reaction have also been determined at various temperatures between 300 and 1000 K, and the value of the energy change calculated.
The results also suggest that the straightforward kinetics characterizes 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 halogen effects.
According to geometry features the cisfitrans isomerization in the gas phase is found to be influenced by the size and electronic character of substituted halogens.
American Psychological Association (APA)
Labidi, Nura Sufyan. 2015. Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F, Br and I) : semi empirical RM1 study. Journal of Saudi Chemical Society،Vol. 19, no. 2, pp.163-171.
https://search.emarefa.net/detail/BIM-545784
Modern Language Association (MLA)
Labidi, Nura Sufyan. Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F, Br and I) : semi empirical RM1 study. Journal of Saudi Chemical Society Vol. 19, no. 2 (Mar. 2015), pp.163-171.
https://search.emarefa.net/detail/BIM-545784
American Medical Association (AMA)
Labidi, Nura Sufyan. Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F, Br and I) : semi empirical RM1 study. Journal of Saudi Chemical Society. 2015. Vol. 19, no. 2, pp.163-171.
https://search.emarefa.net/detail/BIM-545784
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 170-171
Record ID
BIM-545784