Experimental and Theoretical Study of the OH-Initiated Photo-oxidation of Formamide

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• 作者：Arne Joakim C. Bunkan ; Tomas Mikoviny ; Claus J. Nielsen ; Armin Wisthaler ; Liang Zhu
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：March 3, 2016
• 年：2016
• 卷：120
• 期：8
• 页码：1222-1230
• 全文大小：413K
• ISSN：1520-5215

文摘

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 cm³ molecule^–1 s^–1 at 309 ± 3 K and 1013 ± 1 hPa. Isocyanic acid was observed as the sole product. The experimental results are supported by quantum chemical calculations and kinetic simulations using a master equation model. The calculated rate coefficient is independent of pressure at tropospheric conditions and can be accurately described by an Arrhenius expression having negative activation energy. The reaction is predicted to proceed exclusively via C–H abstraction.