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...
Furkejuvvon:
| Váldodahkkit: | , |
|---|---|
| Materiálatiipa: | Artigo |
| Giella: | Inglês |
| Almmustuhtton: |
Springer
2011-09-01
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| Ráidu: | Journal of Saudi Chemical Society |
| Fáttát: | |
| Liŋkkat: | https://doi.org/10.1016/j.jscs.2011.09.009 |
| Fáddágilkorat: |
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