Ab initio study on the reaction mechanism of ozone with bromine atom

2007 ◽  
Vol 107 (5) ◽  
pp. 1085-1091 ◽  
Author(s):  
Dan Bing ◽  
Yongfang Zhao ◽  
Fengyou Hao ◽  
Xinying Li ◽  
Fengli Liu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Bromine Atom ◽  
Ab Initio Study

DFT and ab initio study on the reaction mechanism of CH2SH + O2

2008 ◽  
Vol 121 (3-4) ◽  
pp. 201-207 ◽  
Author(s):  
Yi-Zhen Tang ◽  
Ya-Ru Pan ◽  
Jing-Yu Sun ◽  
Hao Sun ◽  
Rong-Shun Wang
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Ab Initio Study

Ab initio study on the reaction mechanism of ozone with the chlorine atom

1998 ◽  
Vol 109 (24) ◽  
pp. 10847-10852 ◽  
Author(s):  
Der-Yan Hwang ◽  
Alexander M. Mebel
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Chlorine Atom ◽  
Ab Initio Study

Is the CH2OH + O2 → CH2 = O + HO2 Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism

2006 ◽  
Vol 116 (4-5) ◽  
pp. 637-640 ◽  
Author(s):  
Víctor M. Ramírez-Ramírez ◽  
Luis Serrano-Andrés ◽  
Ignacio Nebot-Gil
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Ab Initio Study

Ab initio study of reaction mechanism of C2+H2S

2003 ◽  
Vol 368 (1-2) ◽  
pp. 139-146 ◽  
Author(s):  
Jia-Hai Wang ◽  
Ke-Li Han ◽  
Guo-Zhong He ◽  
Zhuangjie Li
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Ab Initio Study

Effect of Substitution for Insertion of CO2 into Epoxides and Aziridines: An Ab Initio Study

2020 ◽  
Vol 73 (1) ◽  
pp. 30
Author(s):  
Yunhan Yang ◽  
Fenji Li ◽  
Cuicui Yang ◽  
Lijuan Jia ◽  
Lijuan Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Reaction Mechanism ◽  
Ab Initio ◽  
Energy Barrier ◽  
Density Functional ◽  
Free Energy Barrier ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Concerted Mechanism

The insertion of CO2 into epoxides and aziridines has been studied using density functional theory (B3LYP) and ab initio (MP2) methods, and the effect of substitution for the two reactions are further explored. It is found that the reactivity of epoxides and aziridines are similar, and insertion of CO2 proceeds through a concerted mechanism. The substitutions of methyl and phenyl does not change the reaction mechanism, but the transition state for the substitution on the attacking position becomes loose with a lower free energy barrier. The substitutions of methyl and phenyl decrease the free energy barrier, with phenyl substitution having a greater affect. The results also show that the free energy barriers for the insertions of CO2 into aziridines are ~10kcalmol−1 lower than the corresponding reactions of CO2 with epoxides.

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