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Computational study on the mechanisms and kinetics of the CH2 = CHCH2F with O(3P) reaction.
Spectrochim Acta A Mol Biomol Spectrosc ; 206: 104-111, 2019 Jan 05.
Artigo em Inglês | MEDLINE | ID: mdl-30099310
The potential energy surface for the reaction of O(3P) with CH2 = CHCH2F has been studied at the CCSD(T)//M06-2X level of theory. Three different reaction entrances were revealed, namely, terminal-C addition, central-C addition, and H(or F)-abstraction, leading to CH2OCHCH2F (IM1), CH2CHOCH2F (IM2) and HO + C3H4I (OF + C3H5), respectively. The corresponding activation barriers are 3.04 (TS1), 3.71 (TS2), 7.06 (h-TS1), 12.68 (h-TS2), 14.04 (h-TS3) and 63.58 kcal/mol (F-TS1) kcal/mol. Several conceivable decomposition and isomerization channels were also examined for IM1 and IM2. The total and individual rate constants were calculated by using Multichannel RRKM and TST theory over a wide range of temperatures (200-3000 K) and pressures(10-14-1014 Torr).The branching ratios indicate that IM1 is the major product at 200-800 K. The production of P1 (CH2FCHCHO + H)via H-elimination from IM1 becomes dominant at high temperatures.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: Spectrochim Acta A Mol Biomol Spectrosc Assunto da revista: Biologia Molecular Ano de publicação: 2019 Tipo de documento: Artigo