scholarly journals Control of chemical reactivity by transition-state and beyond

2016 ◽  
Vol 7 (7) ◽  
pp. 3992-4003 ◽  
Author(s):  
Hua Guo ◽  
Kopin Liu
Keyword(s):  
Transition State ◽  
Chemical Reactivity ◽  
Reaction Dynamics ◽  
Specific Reaction

State-specific reaction dynamics is largely controlled by transition state.

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.

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

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.

Topological aspects of chemical reactivity. On the possible use of similarity index in characterizing the transition state structure in concerted pericyclic reactions

1987 ◽  
Vol 52 (6) ◽  
pp. 1375-1385
Author(s):  
Robert Ponec
Keyword(s):  
Transition State ◽  
Chemical Reactivity ◽  
Transition States ◽  
Similarity Index ◽  
Pericyclic Reactions ◽  
State Structure ◽  
Transition State Structure ◽  
Topological Similarity

The use of the topological similarity index as a simple means for classification and characterization of the structure of the transition states in concerted pericyclic reactions is discussed. The suggested formulation makes it possible to bring a quantitative aspects into the empirical Dewar's classification of transition states in terms of aromaticity and/or antiaromaticity.

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

Role of Chemical Reactivity and Transition State Modeling for Virtual Screening

2015 ◽  
Vol 18 (7) ◽  
pp. 638-657 ◽  
Author(s):  
Muthukumarasamy Karthikeyan ◽  
Renu Vyas ◽  
Sanjeev S. Tambe ◽  
Deepthi Radhamohan ◽  
Bhaskar D. Kulkarni
Keyword(s):  
Virtual Screening ◽  
Transition State ◽  
Chemical Reactivity

Intramolecular van der Waals-London Cohesions and Chemical Reactivity: The Transition State in the Bimolecular Nucleophilic Displacement Reaction of Halide Ion with Alkyl Halide

1960 ◽  
Vol 13 (2) ◽  
pp. 218 ◽  
Author(s):  
E Spinner
Keyword(s):  
Transition State ◽  
Halogen Atom ◽  
Significant Contribution ◽  
Chemical Reactivity ◽  
Alkyl Halide ◽  
Van Der Waals ◽  
Transition States ◽  
Displacement Reaction ◽  
Kcal Mole ◽  
Nucleophilic Displacement

The intramolecular London-van der Waals cohesions in the transition states Hal�-. . . CH3 . . . Hal�- in which both halogen atoms are identical should be greater than the following : Hal=F, 0.09 ; Hal=Cl, 0.64 ; Hal=Br, 0.94 ; Hal=I, 1.15 kcal/mole. It is concluded that these cohesions make a significant contribution to the observed increase in the velocity of the above displacement reaction as the polarizability of either entering or leaving halogen atom increases.

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