Atom-Centered Density Matrix Propagation Calculations on the Methyl Transfer from CH3Cl to NH3:  Gas-Phase and Continuum-Solvated Trajectories

Atom-centered density matrix propagation (ADMP) calculations have been carried out to determine gas-phase and continuum-solvated (aqueous) trajectories for the Menshutkin reaction of methyl chloride with ammonia. The gas-phase trajectories reveal an exit channel that has not been previously reported...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2007-03, Vol.3 (2), p.336-343
Main Authors: Jay, Ashley N, Daniel, Kelly A, Patterson, Eric V
Format: Article
Language:English
Online Access:Get full text
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Summary:Atom-centered density matrix propagation (ADMP) calculations have been carried out to determine gas-phase and continuum-solvated (aqueous) trajectories for the Menshutkin reaction of methyl chloride with ammonia. The gas-phase trajectories reveal an exit channel that has not been previously reported. The aqueous trajectories give the expected results, indicating that solvated ADMP trajectories may be successfully computed using implicit solvation models. The solvated trajectories demonstrate the same stability and convergence qualities as the gas-phase trajectories.
ISSN:1549-9618
1549-9626
DOI:10.1021/ct6002803