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Ab Initio, Density Functional Theory, and Continuum Solvation Model Prediction of the Product Ratio in the S N 2 Reaction of NO 2- with CH 3 CH 2 Cl and CH 3 CH 2 Br in DMSO Solution

✍ Scribed by Westphal, Eduard; Pliego, Josefredo R.


Book ID
127229787
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
167 KB
Volume
111
Category
Article
ISSN
1089-5639

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Product channels in the reaction of the
✍ Antonija Lesar πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 405 KB

## Abstract The stationary points involved in the CH~3~SO + NO~2~ radical‐radical reaction were examined at the B3LYP/6‐311++G(2df,2pd) and CCSD/cc‐pVDZ levels of theory. Singlet potential energy surface was calculated using the CCSD(T)/aug‐cc‐pVTZ//CCSD/CC‐pVDZ single‐point calculations and the CB