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2–Butoxyethanol and benzyl alcohol reactions with the nitrate radical: Rate coefficients and gas‐phase products
Author(s) -
Harrison Joel C.,
Wells J. R.
Publication year - 2012
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.20726
Subject(s) - chemistry , trimethylsilyl , benzaldehyde , hydroxylamine , chemical ionization , mass spectrometry , gas phase , benzyl alcohol , gas chromatography , medicinal chemistry , analytical chemistry (journal) , computational chemistry , ionization , organic chemistry , chromatography , ion , catalysis
The bimolecular rate coefficients k NO 3 •+ 2‐butoxyethanoland k NO 3 •+ benzyl alcoholwere measured using the relative rate technique at (297 ± 3) K and 1 atmosphere total pressure. Values of (2.7 ± 0.7) and (4.0 ± 1.0) × 10 −15 cm 3 molecule −1 s −1 were observed for k NO 3 •+ 2‐butoxyethanoland k NO 3 •+ benzyl alcohol , respectively. In addition, the products of 2‐butoxyethanol + NO 3 • and benzyl alcohol + NO 3 • gas‐phase reactions were investigated. Derivatizing agents O ‐(2,3,4,5,6‐pentafluorobenzyl)hydroxylamine and N , O ‐bis (trimethylsilyl)trifluoroacetamide and gas chromatography mass spectrometry (GC/MS) were used to identify the reaction products. For 2‐butoxyethanol + NO 3 • reaction: hydroxyacetaldehyde, 3‐hydroxypropanal, 4‐hydroxybutanal, butoxyacetaldehyde, and 4‐(2‐oxoethoxy)butan‐2‐yl nitrate were the derivatized products observed. For the benzyl alcohol + NO 3 • reaction: benzaldehyde ((C 6 H 5 )C(O)H) was the only derivatized product observed. Negative chemical ionization was used to identify the following nitrate products: [(2‐butoxyethoxy)(oxido)amino]oxidanide and benzyl nitrate, for 2‐butoxyethanol + NO 3 • and benzyl alcohol + NO 3 • , respectively. The elucidation of these products was facilitated by mass spectrometry of the derivatized reaction products coupled with a plausible 2‐butoxyethanol or benzyl alcohol + NO 3 • reaction mechanisms based on previously published volatile organic compound + NO 3 • gas‐phase mechanisms. © 2012 Wiley Periodicals, Inc. * This article is a U.S. Government work and, as such, is in the public domain of the United States of America. © 2012 Wiley Periodicals, Inc. Int J Chem Kinet 44: 778–788, 2012