Atmospheric Photochemistry of Naphthalene: a Practical and Theoretical Approach

Abstract

The reaction of naphthalene with the OH radical was studied in a 10 m³ smog chamber. Reaction products identified include 1,2-benzenedicarboxaldehyde, phthalic anhydride, phthalic acid, 1(3H)-isobenzofuranone, 1,4-naphthalenedione, 4-methyl-2H-1-benzopyran-2-one, 1-naphthol, 2-naphthol, 1-nitronaphthalene, 2-formylcinnamic acid, 2-nitronaphthalene, 4-nitro-1-naphthol, 2-nitro-1-naphthol, 1,4-naphthoquinone-2,3-epoxide, 2,4-dinitro-1-naphthol and 3-nitrophthalic anhydride. The presence of 2-formylcinnamic acid has been suggested by combined gas chromatography/mass spectrometry and its formation has been investigated and modeled via self consistent field, ab initio, Graphic Electronic Structures Molecular Modeling (GESMM).