Theoretical study of the S…Cl interaction between sulfides and atomic chlorine. Nature and strength of the two-center three-electron bond

2017 ◽  
Vol 1135 ◽  
pp. 112-117 ◽  
Author(s):  
Dipankar Sutradhar ◽  
Thérèse Zeegers-Huyskens ◽  
Asit. K. Chandra
Keyword(s):  
Theoretical Study ◽  
Atomic Chlorine

Reaction of C3H2+with Atomic Chlorine:  A Theoretical Study

2002 ◽  
Vol 106 (26) ◽  
pp. 6346-6351 ◽  
Author(s):  
José R. Redondo ◽  
Pilar Redondo ◽  
Antonio Largo
Keyword(s):  
Theoretical Study ◽  
Atomic Chlorine

Theoretical study on the gas phase reaction of dimethyl sulfoxide with atomic chlorine in the presence of water

2012 ◽  
Vol 24 (2) ◽  
pp. 383-392 ◽  
Author(s):  
Wen-xue Mao ◽  
Zheng-wen Long ◽  
Bo Long ◽  
Yi-bo Wang ◽  
Chao-yun Long ◽  
...  
Keyword(s):  
Dimethyl Sulfoxide ◽  
Gas Phase ◽  
Theoretical Study ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Atomic Chlorine

Kinetics and mechanism of the atmospheric reactions of atomic chlorine with 1-penten-3-ol and (Z)-2-penten-1-ol: an experimental and theoretical study

2010 ◽  
Vol 12 (38) ◽  
pp. 12245 ◽  
Author(s):  
Ana Rodríguez ◽  
Diana Rodríguez ◽  
Andrés Garzón ◽  
Amparo Soto ◽  
Alfonso Aranda ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Kinetics And Mechanism ◽  
Atmospheric Reactions ◽  
Atomic Chlorine

scholarly journals Theoretical study of the kinetics of chlorine atom abstraction from chloromethanes by atomic chlorine

2013 ◽  
Vol 19 (10) ◽  
pp. 4181-4193 ◽  
Author(s):  
Katarzyna Brudnik ◽  
Maria Twarda ◽  
Dariusz Sarzyński ◽  
Jerzy T. Jodkowski
Keyword(s):  
Chlorine Atom ◽  
Theoretical Study ◽  
Kinetics Of ◽  
Atomic Chlorine

scholarly journals Theoretical study of the kinetics of reactions of the monohalogenated methanes with atomic chlorine

2012 ◽  
Vol 19 (4) ◽  
pp. 1489-1505 ◽  
Author(s):  
Katarzyna Brudnik ◽  
Maria Twarda ◽  
Dariusz Sarzyński ◽  
Jerzy T. Jodkowski
Keyword(s):  
Theoretical Study ◽  
Kinetics Of ◽  
Atomic Chlorine

scholarly journals An experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH3NH2, (CH3)2NH, and (CH3)3N

2015 ◽  
Vol 17 (2) ◽  
pp. 911-917 ◽  
Author(s):  
J. M. Nicovich ◽  
S. Mazumder ◽  
P. L. Laine ◽  
P. H. Wine ◽  
Y. Tang ◽  
...  
Keyword(s):  
Gas Phase ◽  
Kinetic Data ◽  
Theoretical Study ◽  
Gas Phase Reactions ◽  
Chlorine Atoms ◽  
Gas Phase Kinetics ◽  
Kinetics Of ◽  
Atomic Chlorine

The first kinetic data for the gas phase reactions of amines with chlorine atoms.

scholarly journals COMPUTATIONAL THEORETICAL STUDY OF ENERGIES INVOLVED IN OZONE DECOMPOSITION BY CHLORINATED RADICALS IN THE HIGH ATMOSPHERE LAYERS

2007 ◽  
Vol 08 (4) ◽  
pp. 38-44
Author(s):  
Mairo Fabio CAMARGO
Keyword(s):  
Experimental Data ◽  
Potential Energy ◽  
Chlorine Atom ◽  
Low Temperatures ◽  
Theoretical Study ◽  
Computational Simulation ◽  
Ozone Decomposition ◽  
Quantum Calculations ◽  
Atomic Chlorine

They had been analyzed by computational simulation, the mechanisms of the decomposition of ozone, catalyzed for atomic chlorine. The objective of the work was centered in the calculation of the surfaces of potential energy (PES) when the chlorine atom is forced if to approach to one of atoms of oxygen of ozone. The calculations had been effected using method DFT (B3LYP) associated to the bases of Dunning (cc-pVDZ, cc-pVTZ and cc-pVQZ). The calculations had been effected using the program of quantum calculations Gaussian03. The energy of joined activation is compatible with the experimental data of that the decomposition of ozone catalyzed for atomic chlorine is spontaneous, same to the low temperatures found in the stratosphere.

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