scholarly journals Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association

2020 ◽  
Vol 22 (13) ◽  
pp. 6868-6880 ◽  
Author(s):  
Alexander N. Morozov ◽  
Alexander M. Mebel
Keyword(s):  
Reaction Mechanism ◽  
Energy Surface ◽  
Theoretical Study ◽  
Recombination Reaction ◽  
Propargyl Radical ◽  
Dependent Rate ◽  
Mechanism And Kinetics ◽  
Temperature And Pressure ◽  
High Level ◽  
Kinetics Of

Potential energy surface for the phenyl + propargyl radical recombination reaction has been studied using high-level ab initio calculations and temperature- and pressure-dependent rate constants and product yields have been computed employing RRKM-ME.

Mechanism and Kinetics of the Oxidation of 1,3-Butadien-1-yl (n-C4H5): A Theoretical Study

2021 ◽  
Author(s):  
Denis P Porfiriev ◽  
Valeriy N. Azyazov ◽  
Alexander Mebel
Keyword(s):  
Potential Energy ◽  
Rate Constants ◽  
Energy Surface ◽  
Theoretical Study ◽  
Branching Ratios ◽  
Dependent Rate ◽  
Mechanism And Kinetics ◽  
Temperature And Pressure ◽  
Product Branching ◽  
Kinetics Of

Ab initio CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G(d,p) calculations of the C4H5O2 potential energy surface have been combined with Rice-Ramsperger-Kassel-Marcus Master Equation (RRKM-ME) calculations of temperature- and pressure-dependent rate constants and product branching ratios to...

Theoretical Study on the Reaction Mechanism and Kinetics of Criegee Intermediate CH2OO with Acrolein

2018 ◽  
Vol 122 (44) ◽  
pp. 8729-8737 ◽  
Author(s):  
Cuihong Sun ◽  
Shaoyan Zhang ◽  
Junyong Yue ◽  
Shaowen Zhang
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Theoretical study on reaction mechanism and kinetics of HNCS with CN

2013 ◽  
Vol 139 (15) ◽  
pp. 154307 ◽  
Author(s):  
Cuihong Sun ◽  
Ying Liu ◽  
Baoen Xu ◽  
Yanli Zeng ◽  
Lingpeng Meng ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Theoretical Study of the Reaction Mechanism and Kinetics of HO2with XCHO (X = F, Cl)

2016 ◽  
Vol 49 (2) ◽  
pp. 130-139 ◽  
Author(s):  
Bo Long ◽  
Xing-Feng Tan ◽  
Junwei Lucas Bao ◽  
Ding-Mei Wang ◽  
Zheng-Wen Long
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Theoretical study on the reaction mechanism of OH radical with Z(E)-CF3CHCHF

2019 ◽  
Vol 21 (3) ◽  
pp. 1367-1374 ◽  
Author(s):  
Chao Xu ◽  
Chaoyang Wang ◽  
Bo Li ◽  
Linping Hu ◽  
Feng Long Gu
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Oh Radicals ◽  
Oh Radical ◽  
Transformation Mechanism ◽  
Mechanism And Kinetics ◽  
Kinetics Of

The comprehensive transformation mechanism and kinetics of Z(E)-CF3CHCHF initiated by OH radicals were investigated by performing quantum chemical calculations.

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