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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
Type: article (author version)
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)

Submitter: 武次 徹也

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