title: Experimental and Theoretical Study of the OH-Initiated Photo-oxidation of Formamide.
abstract: 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 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.
authors: Centre for Theoretical and Computational Chemistry, Department of Chemistry, and ‡Department of Chemistry, University of Oslo , P.O. Box 1033 Blindern, 0315 Oslo, Norway.
authors: Arne Joakim C
authors: AJ
authors: Bunkan
authors: Centre for Theoretical and Computational Chemistry, Department of Chemistry, and ‡Department of Chemistry, University of Oslo , P.O. Box 1033 Blindern, 0315 Oslo, Norway.
authors: Tomas
authors: T
authors: Mikoviny
authors: Centre for Theoretical and Computational Chemistry, Department of Chemistry, and ‡Department of Chemistry, University of Oslo , P.O. Box 1033 Blindern, 0315 Oslo, Norway.
authors: Claus J
authors: CJ
authors: Nielsen
authors: Centre for Theoretical and Computational Chemistry, Department of Chemistry, and ‡Department of Chemistry, University of Oslo , P.O. Box 1033 Blindern, 0315 Oslo, Norway.
authors: Armin
authors: A
authors: Wisthaler
authors: Centre for Theoretical and Computational Chemistry, Department of Chemistry, and ‡Department of Chemistry, University of Oslo , P.O. Box 1033 Blindern, 0315 Oslo, Norway.
authors: Liang
authors: L
authors: Zhu