Photo-Oxidation Reactions of Ethyl 2-Methyl Propionate (E2MP) and Ethyl-2,2- Dimethyl Propionate (E22DMP) Initiated by OH Radicals: An Experimental and Computational Study.

08:00 EDT 24th March 2020 | BioPortfolio

Summary of "Photo-Oxidation Reactions of Ethyl 2-Methyl Propionate (E2MP) and Ethyl-2,2- Dimethyl Propionate (E22DMP) Initiated by OH Radicals: An Experimental and Computational Study."

Relative Rate (RR) technique was used for the measurement of OH-initiated photo-oxidation reactions of Ethyl 2-methyl propionate (E2MP) and Ethyl-2,2-dimethyl propionate (E22DMP) in the temperature range of 268-363 K at 760 Torr. In addition to this, the thermodynamic and kinetic parameters for the title reactions were theoretically investigated using CCSD(T)/cc-pVTZ//M06-2X/6-311++G(2d,2p) level of theory in the temperature range of 200-400 K using Canonical Variational Transition State theory (CVT) in combination with Small Curvature Tunneling (SCT) method. The rate coefficients at (298±2) K were measured to be kE2MP + OH = (2.71±0.79) × 10-12 cm3 molecule-1 s-1 and kE22DMP + OH = (2.58±0.80) × 10-12 cm3 molecule-1 s-1. The degradation mechanisms for the title reactions were investigated in the presence of O2 using Gas Chromatography with Mass Spectrometry (GC-MS) and Gas Chromatography with Infrared Spectroscopy (GC-IR). From the recognized products, the possible product degradation mechanisms were predicted. In addition to this, the atmospheric lifetimes (ALs), lifetime-corrected Radiative Forcing (RF), Global Warming Potential (GWPs) and Photochemical Ozone Creation Potentials (POCPs) were calculated to further understand the environmental impact of these molecules on the Earth's troposphere.


Journal Details

This article was published in the following journal.

Name: The journal of physical chemistry. A
ISSN: 1520-5215


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