Bulletin of the Korean Chemical Society

  • 제13권1호
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  • Pages.65-70
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  • 1992
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Non-Bonded Interaction Effects on Cis-Trans Isomerization of 1-Bromopropene

  • 발행 : 1992.02.20
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초록

The hindered internal rotation effect of methyl group on chemical reaction was studied for cis-trans isomerization reaction of 1-bromopropene system using RRKM technique. A comparative study of the isomerization rates was also performed between the rigid and allowed internal rotations. The calculated rate of rigid cis-trans isomerization of 1-bromopropene was shown to be three times higher than its other halogenated propene homologues with its internal rotations and found to be in good agreement with experimental observations. These findings could be explained reasonably well in terms of the differences of the rotational barrier heights among halogenated propenes and correlated with the relatively low internal rotation barrier of cis-1-bromopropene, 230 cal/mol, compared to those of other cis-1-halopropenes, 700-800 cal/mol, and trans-1-halopropenes, 2.0-2.4 kcal/mol.

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참고문헌

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피인용 문헌

  1. Computing UV-vis spectra of 1-bromo-1-propene: a comparison of model core potential and all-electron basis sets vol.95, pp.5, 1992, https://doi.org/10.1139/cjc-2016-0518