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Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule
| 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 | | Trajectory |
| 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 www.springerlink.com |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/47948 |
| 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)
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Submitter: 田地川 浩人
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