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Author(s):   Sayin, H.; McKee, M.L.
Title:   Computational study of the reactions between XO (X = Cl, Br, I) and dimethyl sulfide
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   7613 - 7620
Year:   2004
Reference type:   Journal article
Squib:   2004SAY/MCK7613-7620

Reaction:   (CH3)2S + ClO(CH3)2SO + ·Cl
Reaction order:   2
Temperature:   298 K
Pressure:  1.01 bar
Rate expression:   3.0x10-15 [cm3/molecule s]
Category:  Theory
Data type:   Ab initio
Comments:   Optimization and frequency calculations carried out at the B3LYP/6-311+G(d,p) level. Equilibrium constant for the formation of the ClO-DMS complex and the rate constant calculated as the product of the decomposition rate and the equilibrium constant. The decomposition rate was calculated by CHEMRATE.

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