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Kinetics of the Reactions of OH-Radicals with Benzene, Benzene-d6 and Naphthalene

✍ Scribed by Lorenz, K.; Zellner, R.

Book ID
121293603
Publisher
Wiley (John Wiley & Sons)
Year
1983
Tongue
English
Weight
785 KB
Volume
87
Category
Article
ISSN
0372-8323

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Evaluation of DFT methods to study react
Evaluation of DFT methods to study reactions of benzene with OH radical
✍ Steve Scheiner πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 850 KB

## Abstract Several density functional theory” (DFT) methods are applied to two different reaction channels involving OH^β€’^ + C~6~H~6~, and the results compared with high‐level ab initio calculations. The OH^β€’^ adds directly to one C atom in the first channel, first forming an encounter complex wit