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The Journal of Chemical Physics : Kinetic and theoretical study of the reaction of Cl atoms with a series of linear thiols

By Andrés Garzón, José Albaladejo, Alberto Notario, Tomás Peña-Ruiz, and Manuel Fernández-Gómez

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Book Id: WPLBN0002169499
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 19 November 2008

Title: The Journal of Chemical Physics : Kinetic and theoretical study of the reaction of Cl atoms with a series of linear thiols  
Author: Andrés Garzón, José Albaladejo, Alberto Notario, Tomás Peña-Ruiz, and Manuel Fernández-Gómez
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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José Albaladejo, Alberto Notario, Tomás Peña-Ruiz, And Manuel Fernández-Góme, A. G. (n.d.). The Journal of Chemical Physics : Kinetic and theoretical study of the reaction of Cl atoms with a series of linear thiols. Retrieved from http://community.worldjournals.org/


Description
Description: The reactions of Cl with a series of linear thiols: 1-propanethiol (k1), 1-butanethiol (k2), and 1-pentanethiol (k3) were investigated as a function of temperature (in the range of 268–379 K) and pressure (in the range of 50–200 Torr) by laser photolysis-resonance fluorescence. Only 1-propanethiol has previously been studied, but at 1 Torr of total pressure. The derived Arrhenius expressions obtained using our kinetic data were as follows: k1 = (3.97±0.44)×10−11 exp[(410±36)/T], k2 = (1.01±0.16)×10−10 exp[(146±23)/T], and k3 = (1.28±0.10)×10−10 exp[(129±25)/T] (in units of cm3 molecule−1 s−1). Moreover, a theoretical insight into mechanisms of these reactions has also been pursued through ab initio Möller–Plesset second-order perturbation treatment calculations with 6-311G** basis set. Optimized geometries have been obtained for transition states and molecular complexes appearing along the different reaction pathways. Furthermore, molecular energies have been calculated at QCISD(T) level in order to get an estimation of the activation energies. Finally, the nature of the molecular complexes and transitions states is analyzed by using kinetic-potential and natural bond orbital total energy decomposition schemes.

 
 


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