A Theoretical Study of the Bifurcation Reaction II : Acetic Acid
Journal of Molecular Structure : THEOCHEM 584 巻
249-256 頁
2002-04 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
A Theoretical Study of the Bifurcation Reaction II : Acetic Acid
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| 作成者 |
Itoh Kuniharu
Saito Ko
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| 収録物名 |
Journal of Molecular Structure : THEOCHEM
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| 巻 | 584 |
| 開始ページ | 249 |
| 終了ページ | 256 |
| 抄録 |
The competing reactions in the thermal unimolecular decomposition of acetic acid were examined theoretically. Calculations of the transition state structures, the activation energies, and the intrinsic reaction coordinates (IRC) for the two competing reaction paths were performed by using the molecular orbital and the density functional theory. The potential barrier heights were mostly the same for the two competing reaction paths, which were consistent with previous studies. An examination of the mode coupling between the IRC and vibrational modes predicted no significant difference in the rates for the corresponding paths in agreement with experimental results. This is different from the case of formic acid which was reported in our previous paper of this series. The unimolecular reaction rate seems to be controlled by the number of effective vibrational modes which couple strongly with the IRC before the reactant arrives at the transition state.
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| NDC分類 |
化学 [ 430 ]
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| 言語 |
英語
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| 資源タイプ | 学術雑誌論文 |
| 出版者 |
Elsevier
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| 発行日 | 2002-04 |
| 権利情報 |
Copyright (c) 2002 Elsevier Ltd.
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| 出版タイプ | Author’s Original（十分な品質であるとして、著者から正式な査読に提出される版） |
| アクセス権 | オープンアクセス |
| 収録物識別子 |
[ISSN] 0166-1280
[DOI] 10.1016/S0166-1280(02)00030-1
[NCID] AA11533429
[DOI] http://dx.doi.org/10.1016/S0166-1280(02)00030-1
～の異版である
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