Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F and I): Ab initio and DFT calculations
Abstract 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...
Tallennettuna:
| Päätekijät: | , |
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| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
Springer
2011-09-01
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| Sarja: | Journal of Saudi Chemical Society |
| Aiheet: | |
| Linkit: | https://doi.org/10.1016/j.jscs.2011.09.009 |
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