scholarly journals Catch and Release: Orbital Symmetry Guided Reaction Dynamics from a Freed “Tension Trapped Transition State”

2015 ◽  
Vol 80 (23) ◽  
pp. 11773-11778 ◽  
Author(s):  
Junpeng Wang ◽  
Mitchell T. Ong ◽  
Tatiana B. Kouznetsova ◽  
Jeremy M. Lenhardt ◽  
Todd J. Martínez ◽  
...  
Keyword(s):  
Transition State ◽  
Reaction Dynamics ◽  
Orbital Symmetry ◽  
Catch And Release

Dynamical resonances in chemical reactions

2018 ◽  
Vol 47 (17) ◽  
pp. 6744-6763 ◽  
Author(s):  
Tao Wang ◽  
Tiangang Yang ◽  
Chunlei Xiao ◽  
Zhigang Sun ◽  
Donghui Zhang ◽  
...  
Keyword(s):  
Transition State ◽  
Chemical Kinetics ◽  
Chemical Reactions ◽  
Reaction Dynamics

The transition state is a key concept in the field of chemistry and is important in the study of chemical kinetics and reaction dynamics.

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

2004 ◽  
Vol 82 (6) ◽  
pp. 891-899 ◽  
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 Cl––C2H5Cl 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.

scholarly journals Transition State Theory: A Reaction Dynamics Tool Applied to Gas-Surface Reactions

2009 ◽  
Vol 3 (1) ◽  
pp. A0029 ◽  
Author(s):  
Jean-Claude Rayez ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Aurélie Perrier
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Surface Reactions ◽  
Reaction Dynamics ◽  
State Theory

scholarly journals VRAI-Selectivity: Calculation of Selectivity Beyond Transition State Theory

2021 ◽  
Author(s):  
Sanha Lee ◽  
Jonathan Goodman
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Reaction Dynamics ◽  
State Theory ◽  
Organic Reactions

In recent years, a growing number of organic reactions in literature have shown selectivity controlled by reaction dynamics rather than by transition state theory. Such reactions are difficult to analyse...

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