Theoretical study of the OH-initiated atmospheric oxidation mechanism of perfluoro methyl vinyl ether, CF₃OCF=CF₂.

Theoretical study of the OH-initiated atmospheric oxidation mechanism of perfluoro methyl vinyl ether, CF3OCFCF2

Product formation in the reaction of perfluorinated methyl vinyl ether, CF3OCFQCF2, with OH radicals is studied theoretically using the M06-2X/aug-cc-pVTZ and CCSD(T) levels of theory. The stable endproducts in an oxidative atmosphere are predicted to be perfluorinated methyl formate, CF3OCFO, and fluorinated glycolaldehyde, CFOCF2OH, both with CF2O as coproduct. The prediction of glycolaldehyd...

Computational Study of the Mechanism, Reaction Rate and Thermochemistry of Atmospheric Oxidation of Methylamine with Singlet Oxygen

The reaction of CH₃NH₂ with O₂ on the singlet potential energy surfaces (PES) was carried out using the B3LYP, CCSD(T) and G3B3 theoretical approaches along with 6-311++G(3df,3pd) basis set. The suggested mechanism for the title reaction consists of one pre-reactive complex. From the pre-reactive complex, nine types of products, CH2NH+H2O2, CH3NH+OOH,...

Atmospheric fate of methyl vinyl ketone: peroxy radical reactions with NO and HO2.

First generation product yields from the OH-initiated oxidation of methyl vinyl ketone (3-buten-2-one, MVK) under both low and high NO conditions are reported. In the low NO chemistry, three distinct reaction channels are identified leading to the formation of (1) OH, glycolaldehyde, and acetyl peroxy R2a , (2) a hydroperoxide R2b , and (3) an α-diketone R2c . The α-diketone likely results from...

Theoretical Mechanisms and Atmospheric Implications of the Reaction of Methyl Vinyl Ether with the Hydroxyl Radical

Theoretical investigation on the adsorption configuration and •OH-initiated photocatalytic degradation mechanism of typical atmospheric VOCs styrene onto (TiO2)n clusters

In this study, the adsorption mechanism and hydroxyl radical ((•)OH)-initiated photocatalytic degradation mechanism of styrene onto different (TiO2)n clusters were investigated using density functional theory. Styrene, a typical model atmospheric volatile organic compound (VOC), was found to be readily adsorbed onto (TiO2)n clusters through its vinyl group with strong chemisorption. This sugges...