Effect of Microsolvation on the Mode Specificity of OH • (H 2 O) + HCl Reaction

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01300a ◽

2021 ◽

Author(s):

Subhasish Mallick ◽

Pradeep Kumar

Keyword(s):

Dynamics Simulation ◽

Direct Dynamics ◽

Mode Specificity

The present study investigates the mode specificity in microsolvated OH • (H 2 O) + HCl re- action using on-the-fly direct dynamics simulation. To the best of our knowledge, this...

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Transition state dynamics and a QM/MM model for the Cl + C2H5Cl SN2 reaction

Canadian Journal of Chemistry ◽

10.1139/v04-082 ◽

2004 ◽

Vol 82 (6) ◽

pp. 891-899 ◽

Cited By ~ 14

Author(s):

Lipeng Sun ◽

Eunkyung Chang ◽

Kihyung Song ◽

William L Hase

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Reaction Dynamics ◽

Vibrational Frequencies ◽

Dynamics Simulation ◽

Rrkm Theory ◽

Direct Dynamics ◽

Sn2 Reaction ◽

Classical Trajectories ◽

Link Atom

A MP2/6-31G* direct dynamics simulation is used to study the dynamics of the central barrier [Cl-C2H5-Cl] for the Cl + C2H5 SN2 reaction. The majority of the trajectories move off the central barrier to form the ClC2H5Cl complex and appear to undergo efficient IVR as assumed by RRKM theory. However, some of the trajectories move directly to products without forming the complex, a non-RRKM result. A hydrogen atom link-atom QM/MM model is described for studying the dynamics of [X-CH2R-Y] central barriers with the -R substituent. The model is used to calculate vibrational frequencies for the [Cl-C2H5-Cl] central barrier.Key words: SN2 reaction dynamics, RRKM theory, QM/MM model, central barrier dynamics, direct dynamics classical trajectories.

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Direct dynamics simulation of FES-assisted locomotion

10.1117/12.240886 ◽

1996 ◽

Author(s):

Karin G. Gerritsen ◽

Anton J. van den Bogert ◽

Manuel Hulliger

Keyword(s):

Dynamics Simulation ◽

Direct Dynamics

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DIRECT DYNAMICS INVESTIGATION ON MECHANISM OF REACTION BETWEEN TRICHLORIDE AND H RADICAL

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633606002039 ◽

2006 ◽

Vol 05 (01) ◽

pp. 51-57 ◽

Cited By ~ 5

Author(s):

YAN QI ◽

XIAO-FANG CHEN ◽

KE-LI HAN

Keyword(s):

Reaction Mechanism ◽

Transition State ◽

Ab Initio Calculations ◽

Ab Initio ◽

The Other ◽

Dynamics Simulation ◽

Direct Dynamics ◽

Mechanism Of Reaction ◽

Channel Transition ◽

Cl Atom

Direct dynamics within the framework of DFT has been used to study the reaction between Boron trichloride and H radical. Two sets of trajectories amounting to a total of 40 were simulated for different collision sites and initial velocities. Two reactive channels have been found. One is a Cl atom abstraction channel and the other is a Cl atom elimination channel. The detailed mechanisms of both reactive channels were depicted by sampling trajectories. For the first channel, the reaction mechanism proposed by ab initio calculations was represented. For the second channel, transition state was mapped out after the dynamics simulation.

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