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On-the-fly molecular dynamics study of the excited-state branching reaction of alpha-methyl-cis-stilbene
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| Title: | On-the-fly molecular dynamics study of the excited-state branching reaction of alpha-methyl-cis-stilbene |
| Authors: | Tsutsumi, Takuro Browse this author | | Harabuchi, Yu Browse this author | | Yamamoto, Rina Browse this author | | Maeda, Satoshi Browse this author →KAKEN DB | | Taketsugu, Tetsuya Browse this author →KAKEN DB |
| Keywords: | Stilbene | | Excited-state dynamics | | Reaction pathways | | On-the-fly MD |
| Issue Date: | 14-Nov-2018 |
| Publisher: | Elsevier |
| Journal Title: | Chemical physics |
| Volume: | 515 |
| Start Page: | 564 |
| End Page: | 571 |
| Publisher DOI: | 10.1016/j.chemphys.2018.08.017 |
| Abstract: | The branching reaction of alpha-methyl-cis-stilbene (cis-mSB) into its trans-mSB and 4a,4b-dihydrophenanthrene (DHP) forms upon pi pi* excitation was examined theoretically by exploring the excited-state potential energy surface and using on-the-fly molecular dynamics simulations at the spin-flip time-dependent density functional theory (SF-TDDFT) level of theory. The branching ratio of trajectories was calculated as DHP:twist = 11:29, where twist denotes a mid-region between the cis-form and trans-form, indicating that the trans-mSB is a dominant product The branching mechanism was analyzed by comparison with the corresponding theoretical studies on stilbene (SB) and 1,1'-dimethyl-stilbene (dmSB). The present computations elucidate the origin of variations in the branching ratio in the photoreactions of cis-SB, cis-mSB, and cis-dmSB. We also found that, because of loss of the slow component of the decay to the ground state, cis-mSB shows a faster decay rate to the ground state than cis-SB and cis-dmSB. |
| Rights: | ©2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ | | http://creativecommons.org/licenses/by-nc-nd/4.0/ |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/79749 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 武次 徹也
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