Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 2. Reaction of Methanol with Chlorine and Bromine Atoms

1998 ◽  
Vol 102 (46) ◽  
pp. 9230-9243 ◽  
Author(s):  
Jerzy T. Jodkowski ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez ◽  
Tibor Bérces ◽  
Sándor Dóbé
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals

1999 ◽  
Vol 103 (19) ◽  
pp. 3750-3765 ◽  
Author(s):  
Jerzy T. Jodkowski ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez ◽  
Tibor Bérces ◽  
Sándor Dóbé
Keyword(s):  
Hydrogen Atom ◽  
Hydroxyl Radicals ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 1. Reaction of Methanol with Fluorine Atoms

1998 ◽  
Vol 102 (46) ◽  
pp. 9219-9229 ◽  
Author(s):  
Jerzy T. Jodkowski ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez ◽  
Tibor Bérces ◽  
Sándor Dóbé
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of

scholarly journals Theoretical study of the addition and hydrogen abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene

2018 ◽  
Vol 83 (10) ◽  
pp. 1113-1122
Author(s):  
Huu Nguyen ◽  
Xuan Nguyen
Keyword(s):  
Transition State Theory ◽  
Energy Surface ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Single Point ◽  
State Theory ◽  
Hydrogen Atom Abstraction ◽  
Methyl Radical ◽  
Variational Transition State Theory ◽  
Kinetics Of

The mechanism, thermochemistry and kinetics of the addition and hydrogen-atom abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene were investigated by ab initio calculations. The potential energy surface (PES) of the reactions were calculated by single point calculations at the CCSD(T)/6-311++G(3df,2p) level based on geometries at the B3LYP/6-311++G(3df,2p) level. The rate constants of various product channels were estimated by the variational transition state theory (VTST) and are discussed for the seven reactions in the temperature range of 300?2000 K and at 101325 Pa pressure. The calculated results showed that all the hydrogen abstraction reactions are more favorable than the addition ones.

Theoretical study of the kinetics of hydrogen abstraction in reactions of simple hydrogen compounds with triplet difluorocarbene

2005 ◽  
Vol 402 (4-6) ◽  
pp. 460-467 ◽  
Author(s):  
Xin-Juan Hou ◽  
Thanh Lam Nguyen ◽  
Shaun A. Carl ◽  
Jozef Peeters ◽  
Minh Tho Nguyen
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of

Kinetics of hydrogen abstraction from desflurane by OH and Cl radicals – A theoretical study

2019 ◽  
Vol 728 ◽  
pp. 142-147 ◽  
Author(s):  
Xuan T. Le ◽  
Tam V.-T. Mai ◽  
Minh v. Duong ◽  
Lam K. Huynh
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of

Theoretical study of the kinetics of the hydrogen abstraction reaction H2O2+O(3P)→OH+HO2

2003 ◽  
Vol 664-665 ◽  
pp. 189-196 ◽  
Author(s):  
Y Tarchouna ◽  
M Bahri ◽  
N Jaı̈dane ◽  
Z Ben Lakhdar ◽  
J.P Flament
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Kinetics Of ◽  
Hydrogen Abstraction Reaction

Single atom catalysts supported on N-doped graphene toward fast kinetic Li−S batteries: a theoretical study

2021 ◽  
Author(s):  
Xu Han ◽  
Zeyun Zhang ◽  
Xuefei Xu
Keyword(s):  
Theoretical Study ◽  
Single Atom ◽  
Discharge Process ◽  
Fast Kinetics ◽  
Shuttle Effect ◽  
Sufficient Stability ◽  
Doped Graphene ◽  
Fast Kinetic ◽  
Kinetics Of ◽  
Charge Discharge

To suppress the shuttle effect of lithium polysulfides and promote fast kinetics of charge−discharge process in Li−S batteries, it is essential to search promising catalysts with sufficient stability and high...

Theoretical study of hydrogen abstraction from quadricyclane by small radicals

2021 ◽  
Vol 1200 ◽  
pp. 113232
Author(s):  
Wen-Hui Kong ◽  
Yi-Wei Li ◽  
Jing-Bo Wang ◽  
Xiang-Yuan Li
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction
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