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Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere

โœ Scribed by Han, Dandan; Li, Jing; Cao, Haijie; He, Maoxia; Hu, Jingtian; Yao, Side

Book ID
123313720
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
855 KB
Volume
95
Category
Article
ISSN
0045-6535

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Theoretical investigation on the mechanism and kinetics of OH radical with m-xylene
โœ Mingqiang Huang; Zhenya Wang; Liqing Hao; Weijun Zhang ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier ๐ŸŒ English โš– 806 KB

The OH hydrogen abstraction and addition with m-xylene have been studied in the range of 298-1000 K using quantum chemistry methods. The geometries and frequencies of the reactants, transition states and products have been performed at BHandHLYP/6-311++G(d,p) level, and single-point calculation for