2024-03-29T00:50:46Zhttps://eprints.lib.hokudai.ac.jp/dspace-oai/requestoai:eprints.lib.hokudai.ac.jp:2115/762732023-07-11T05:24:29Zhdl_2115_20039hdl_2115_116Theoretical study of initial reactions of amine (CH3)(n)NH(3-n) (n=1, 2, 3) with ozoneFuruhama, AyakoImamura, TakashiMaeda, SatoshiTaketsugu, TetsuyaRate constantsMethyl amine and biradical O-3 reactionsH-abstractionReaction pathway search430We 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.ElsevierJournal Articleapplication/pdfhttp://hdl.handle.net/2115/76273https://eprints.lib.hokudai.ac.jp/dspace/bitstream/2115/76273/1/CPL692%20111-116.pdf0009-2614Chemical physics letters6921111162018-01-16enginfo:doi/10.1016/j.cplett.2017.12.008© 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/author