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Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule

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Title: Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule
Authors: Tachikawa, Hiroto Browse this author →KAKEN DB
Kawabata, Hiroshi Browse this author
Keywords: Triplet acetone
Hydrogen abstraction
Ab initio MD
Issue Date: Jan-2011
Publisher: Springer Berlin / Heidelberg
Journal Title: Theoretical Chemistry Accounts : Theory, Computation, and Modeling (Theoretica Chimica Acta)
Volume: 128
Issue: 2
Start Page: 207
End Page: 213
Publisher DOI: 10.1007/s00214-010-0822-7
Abstract: Solvent re-orientation process of triplet acetone-methanol complex and intermolecular hydrogen atom abstraction reaction on the triplet state energy surface, (CH3)2C=O (T1) + CH3OH → (CH3)2C-OH + CH2OH in gas phase, have been investigated by means of density functional theory (DFT) and direct ab-initio molecular dynamics (MD) methods. The static DFT calculation of hydrogen abstraction reaction at the T1 state showed that the transition state is 16.4 and 30.9 kcal/mol lower than the energy levels of S1 and S2 states, respectively, and 9.2 kcal/mol higher than the bottom of T1 state. The product state, (CH3)2C-OH--CH2OH, is 8.4 kcal/mol lower in energy than the level of T1 state. The direct ab-initio MD calculation showed that the product is rapidly formed within 150 fs and the separated products (CH3)2C-OH + CH2OH were formed. The mechanism of reaction dynamics of the triplet acetone-methanol complex was discussed on the basis of theoretical results.
Rights: The original publication is available at
Type: article (author version)
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 田地川 浩人

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