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Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions

โœ Scribed by Nobuaki Tanaka; Shigeo Itoh; Hiromasa Nishikiori


Book ID
112185625
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
880 KB
Volume
113
Category
Article
ISSN
0020-7608

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โœ Li Wang; Jing-Yao Liu; Ze-Sheng Li; Chia-Chung Sun ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 153 KB ๐Ÿ‘ 2 views

The hydrogen abstract reactions of OH radicals with HOF (R1), HOCl (R2), and HOBr (R3) have been studied systematically by a dual-level direct-dynamics method. The geometries and frequencies of all the stationary points are optimized at the MP2/6-311+G(2d, 2p) level of theory. A hydrogen-bonded comp