Effects of reaction path curvature on reaction dynamics and rates: Reaction path Hamiltonian calculations for gas-phase SN2 reaction Cl?+CH3Cl

1998 ◽  
Vol 68 (4) ◽  
pp. 261-271 ◽  
Author(s):  
Yoshishige Okuno
Keyword(s):  
Gas Phase ◽  
Reaction Path ◽  
Reaction Dynamics ◽  
Sn2 Reaction ◽  
Path Curvature ◽  
Reaction Path Hamiltonian

scholarly journals Concurrent Phenomena at the Reaction Path of the SN2 Reaction CH3Cl + F−. Information Planes and Statistical Complexity Analysis

Entropy ◽  
2013 ◽  
Vol 15 (12) ◽  
pp. 4084-4104 ◽  
Author(s):  
Moyocoyani Molina-Espíritu ◽  
Rodolfo Esquivel ◽  
Juan Angulo ◽  
Jesús Dehesa
Keyword(s):  
Complexity Analysis ◽  
Reaction Path ◽  
Statistical Complexity ◽  
Sn2 Reaction

On evaluating the reaction path Hamiltonian

1988 ◽  
Vol 88 (2) ◽  
pp. 922-935 ◽  
Author(s):  
Michael Page ◽  
James W. McIver
Keyword(s):  
Reaction Path ◽  
Reaction Path Hamiltonian

SN2 reaction profiles in the gas phase and aqueous solution

1984 ◽  
Vol 106 (10) ◽  
pp. 3049-3050 ◽  
Author(s):  
Jayaraman Chandrasekhar ◽  
Scott F. Smith ◽  
William L. Jorgensen
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Sn2 Reaction

scholarly journals Investigating the Environment-dependent Photophysics of Chlorine Dioxide With Resonance Raman Intensities

1999 ◽  
Vol 19 (1-4) ◽  
pp. 305-309
Author(s):  
Anthony P. Esposito ◽  
Catherine E. Foster ◽  
Philip J. Reid
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Chlorine Dioxide ◽  
Resonance Raman ◽  
Structural Evolution ◽  
Reaction Dynamics ◽  
Intensity Analysis ◽  
Normal Coordinates ◽  
Raman Intensities ◽  
Asymmetric Stretch

The condensed-phase excited-state reaction dynamics of chlorine dioxide are investigated using resonance Raman intensity analysis. Absolute Raman intensities are measured on resonance with the 2B2–2A2 electronic transition and used to establish the excited-state structural evolution which occurs on the 2A2 surface following photoexcitation. Analysis of the intensities demonstrates that excited-state relaxation occurs along all three normal coordinates; however, only modest evolution is observed along the asymmetric stretch. This limited relaxation stands in contrast to the extensive motion along this coordinate in the gas phase. It is proposed that the initial excited-state structural relaxation serves to define the symmetry of the reaction coordinate and thus the mechanism of Cl production following photolysis of OClO.

Gradient Line Reaction Path for an SN2 Reaction at Neutral Nitrogen

1994 ◽  
Vol 98 (33) ◽  
pp. 7942-7944 ◽  
Author(s):  
Ruslan M. Minyaev ◽  
David J. Wales
Keyword(s):  
Reaction Path ◽  
Sn2 Reaction ◽  
Gradient Line
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