Title : Chemical dynamics simulations of the monohydrated OH(-)(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment.

Pub. Date : 2015 Jun 28

PMID : 26133429






3 Functional Relationships(s)
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1 The SN2 reaction dominates at all reactant collision energies, but at higher collision energies proton transfer to form CH2I(-), and to a lesser extent CH2I(-) (H2O), becomes important. Water solute carrier family 38 member 5 Homo sapiens
2 Overall, the simulation results for the OH(-)(H2O) + CH3I SN2 reaction are in good agreement with experiment with respect to reaction rate constant, product branching ratio, etc. Water solute carrier family 38 member 5 Homo sapiens
3 The SN2 reaction is dominated by events in which H2O leaves the reactive system as CH3OH is formed or before CH3OH formation. Water solute carrier family 38 member 5 Homo sapiens