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

Ashley N Jay; Kelly A Daniel; Eric V Patterson

doi:10.1021/ct6002803

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

J Chem Theory Comput. 2007 Mar;3(2):336-43. doi: 10.1021/ct6002803.

Authors

Ashley N Jay¹, Kelly A Daniel¹, Eric V Patterson¹

Affiliation

¹ Truman State University, Division of Science, 100 E. Normal St., Kirksville, Missouri 63501.

PMID: 26637021
DOI: 10.1021/ct6002803

Abstract

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.