Atmospheric Oxidation of Piperazine Initiated by OH: A Theoretical Kinetics Investigation
نویسندگان
چکیده
منابع مشابه
Theoretical study of the OH-initiated atmospheric oxidation mechanism of perfluoro methyl vinyl ether, CF3OCFCF2
Product formation in the reaction of perfluorinated methyl vinyl ether, CF3OCFQCF2, with OH radicals is studied theoretically using the M06-2X/aug-cc-pVTZ and CCSD(T) levels of theory. The stable endproducts in an oxidative atmosphere are predicted to be perfluorinated methyl formate, CF3OCFO, and fluorinated glycolaldehyde, CFOCF2OH, both with CF2O as coproduct. The prediction of glycolaldehyd...
متن کاملTheoretical study of the OH-initiated atmospheric oxidation mechanism of perfluoro methyl vinyl ether, CF₃OCF=CF₂.
Product formation in the reaction of perfluorinated methyl vinyl ether, CF3OCF=CF2, with OH radicals is studied theoretically using the M06-2X/aug-cc-pVTZ and CCSD(T) levels of theory. The stable end-products in an oxidative atmosphere are predicted to be perfluorinated methyl formate, CF3OCFO, and fluorinated glycolaldehyde, CFOCF2OH, both with CF2O as coproduct. The prediction of glycolaldehy...
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a Universität Heidelberg, Institut für Umweltphysik, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany. E-mail: [email protected]; Fax: +49 6221 54 6405; Tel: +49 6221 54 6527 b Fundación CEAM, Parque Tecnológico, Calle Charles R. Darwin 14, E-46980 Paterna (Valencia), Spain c National Institute for Environmental Studies, Atmospheric Environment Division, 16-2 Onogawa, Ts...
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The mechanism for OH and NO3 radical-initiated oxidation reactions of methyl methacrylate (MMA) was investigated by using density functional theory (DFT) molecular orbital theory. Geometrical parameters of the reactants, intermediates, transition states, and products were fully optimized at the B3LYP/6-31G(d,p) level. Detailed oxidation pathways were presented and discussed. The rate constants ...
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The kinetics of OH radical reaction with formamide was studied by the relative rate method employing proton transfer reaction-mass spectrometry detection at the European Photochemical Reactor in Valencia, Spain. The rate coefficient was determined to be (4.5 ± 0.4) × 10(-12) cm(3) molecule(-1) s(-1) at 309 ± 3 K and 1013 ± 1 hPa. Isocyanic acid was observed as the sole product. The experimental...
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ژورنال
عنوان ژورنال: ACS Earth and Space Chemistry
سال: 2019
ISSN: 2472-3452,2472-3452
DOI: 10.1021/acsearthspacechem.9b00227