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Theoretical study of initial reactions of amine (CH3)(n)NH(3-n) (n=1, 2, 3) with ozone

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Title: Theoretical study of initial reactions of amine (CH3)(n)NH(3-n) (n=1, 2, 3) with ozone
Authors: Furuhama, Ayako Browse this author
Imamura, Takashi Browse this author
Maeda, Satoshi Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Keywords: Rate constants
Methyl amine and biradical O-3 reactions
H-abstraction
Reaction pathway search
Issue Date: 16-Jan-2018
Publisher: Elsevier
Journal Title: Chemical physics letters
Volume: 692
Start Page: 111
End Page: 116
Publisher DOI: 10.1016/j.cplett.2017.12.008
Abstract: We performed a systematic reaction path search for the initial reactions of methyl amine with ozone (O-3) in gas phase, by using a single-component artificial force induced reaction (SC-AFIR) method. The reaction rate constants calculated by UCCSD(T) energies and UM062X frequencies, agreed well with the experimental observation. This agreement could support the proposed reaction pathway for H-abstraction from amine as an initial step. The high rate constant for the reaction of trimethyl amine with O-3 could be explained by a formation of the cyclic transition state structure.
Rights: © 2017 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/2115/76273
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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