Theoretical studies on the initial reaction kinetics and mechanisms of p-, m- and o-nitrotoluene

2021 ◽  
Author(s):  
Meng Yang ◽  
Caiyue Liao ◽  
Chenglong Tang ◽  
Peng Zhang ◽  
Zuohua Huang ◽  
...  
Keyword(s):  
Reaction Kinetics ◽  
High Temperatures ◽  
Initial Reaction ◽  
Theoretical Studies ◽  
Bond Dissociation ◽  
Direct Bond ◽  
Atom Migration

Direct bond dissociations of C–NO2 are dominant at high temperatures for p- and m-nitrotolune, while O transfer are predominant at low to intermediate temperatures. For o-nitrotoluene, the H atom migration and C–NO2 bond dissociation are important.

Toward high-level theoretical studies on the reaction kinetics of PAHs growth based on HACA pathway: An ONIOM[G3(MP2,CC)//B3LYP:DFT] method developed

Fuel ◽  
2021 ◽  
Vol 301 ◽  
pp. 121052
Author(s):  
Chengcheng Ao ◽  
Shanshan Ruan ◽  
Wei He ◽  
Yi Liu ◽  
Chenliang He ◽  
...  
Keyword(s):  
Reaction Kinetics ◽  
Theoretical Studies ◽  
High Level ◽  
Kinetics Of

scholarly journals Experimental and theoretical studies of rate coefficients for the reaction O(P3)+CH3OH at high temperatures

2005 ◽  
Vol 122 (24) ◽  
pp. 244314 ◽  
Author(s):  
Chih-Wei Lu ◽  
Shen-Long Chou ◽  
Yuan-Pern Lee ◽  
Shucheng Xu ◽  
Z. F. Xu ◽  
...  
Keyword(s):  
High Temperatures ◽  
Rate Coefficients ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

An oxygen-deficient vanadium oxide@N-doped carbon heterostructure for sodium-ion batteries: insights into the charge storage mechanism and enhanced reaction kinetics

2020 ◽  
Vol 8 (6) ◽  
pp. 3450-3458 ◽  
Author(s):  
Qingyuan Ren ◽  
Ning Qin ◽  
Bin Liu ◽  
Yuan Yao ◽  
Xu Zhao ◽  
...  
Keyword(s):  
Vanadium Oxide ◽  
Reaction Kinetics ◽  
Sodium Ion ◽  
Charge Storage ◽  
Theoretical Studies ◽  
Sodium Ion Batteries ◽  
Storage Mechanism ◽  
Charge Storage Mechanism ◽  
Experimental And Theoretical Studies

The charge storage mechanism and reaction kinetics enhancement of an oxygen-deficient vanadium oxide@N-doped carbon heterostructure were elucidated by experimental and theoretical studies.

Experimental and theoretical studies of the ethyl + oxygen reaction kinetics

1990 ◽  
Vol 94 (5) ◽  
pp. 1853-1868 ◽  
Author(s):  
Albert F. Wagner ◽  
Irene R. Slagle ◽  
Dariusz. Sarzynski ◽  
David. Gutman
Keyword(s):  
Reaction Kinetics ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies ◽  
Oxygen Reaction

Theoretical studies on the reaction kinetics of methyl crotonate with hydroxyl radical

2018 ◽  
Vol 2 (2) ◽  
pp. 392-402 ◽  
Author(s):  
Xueyao Zhou ◽  
Yitong Zhai ◽  
Lili Ye ◽  
Lidong Zhang
Keyword(s):  
Potential Energy ◽  
Hydroxyl Radical ◽  
Reaction Kinetics ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Energy Surfaces ◽  
Kinetics Of

The potential energy surfaces (PES) for the reactions of methyl crotonate (MC) with hydroxyl radical, including H-abstraction and OH-addition, were explored by the QCISD(T)/CBS//M062x/6-311++G(d,p) and CBS-QB3 methods, respectively.

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