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HERO ID
4923463
Reference Type
Journal Article
Title
Photo-oxidation of dimethyl malonate initiated by chlorine atoms in gas phase: Kinetics and mechanism
Author(s)
Rimondino, GN; Henao, DP; Peláez, WJ; Argüello, GA; Malanca, FE
Year
2017
Is Peer Reviewed?
Yes
Journal
Journal of Physical Chemistry A
ISSN:
1089-5639
EISSN:
1520-5215
Volume
121
Issue
45
Page Numbers
8577-8582
Language
English
PMID
29067806
DOI
10.1021/acs.jpca.7b06595
Web of Science Id
WOS:000416203500004
Abstract
The rate coefficient for the gas-phase reaction of chlorine atoms with dimethyl malonate (DMM, CH3OC(O)CH2C(O)OCH3) was determined at 298 K using relative methods giving a value of (3.8 ± 0.4) × 10-12, cm3 molecule-1 s-1). The photo-oxidation mechanism of DMM was also investigated. The main products were identified by infrared spectroscopy, and computational calculations were performed in order to support the experimental data. The results reveal that the photo-oxidation occurs mainly by the abstraction of an H atom from the methyl groups. The CH3OC(O)CH2C(O)OCH2O• radical formed subsequently reacts according to three competitive paths: reaction with molecular oxygen to yield CH3OC(O)CH2C(O)OC(O)H, isomerization-unimolecular decomposition to lead finally to CH3OC(O)C(O)H, CO2, and HC(O)OH, and α-ester rearrangement to form monomethyl malonate and carbon monoxide. The yield of products as a function of oxygen pressure was also determined.
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