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アクセス権	open access
URI	https://hdl.handle.net/2115/76273
タイトル	Theoretical study of initial reactions of amine (CH3)(n)NH(3-n) (n=1, 2, 3) with ozone
著者	Furuhama, Ayako ; Imamura, Takashi ; Maeda, Satoshi ; Taketsugu, Tetsuya
著者名 Furuhama, Ayako
著者名 Imamura, Takashi
著者名 Maeda, Satoshi
e-Rad_Researcher 90280932 著者名 Taketsugu, Tetsuya
言語	英語
キーワード	Rate constants
	Methyl amine and biradical O-3 reactions
	H-abstraction
	Reaction pathway search
発行日	2018-01-16
出版者	Elsevier
収録物名	Chemical physics letters
巻(号)	692
ページ	111-116
抄録	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.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
権利情報	Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
権利情報	© 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/
PISSN	0009-2614
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1016/j.cplett.2017.12.008

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