Rate coefficients for cycloalkyl + O reactions and product branching in the decomposition of chemically activated cycloalkoxy radicals: an experimental and theoretical study

2010 ◽  
Vol 12 (31) ◽  
pp. 8953 ◽  
Author(s):  
Karlheinz Hoyermann ◽  
Sven Maarfeld ◽  
Frank Nacke ◽  
Jörg Nothdurft ◽  
Matthias Olzmann ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Rate Coefficients ◽  
Product Branching

Theoretical Study of the Benzyl + O2Reaction:  Kinetics, Mechanism, and Product Branching Ratios

2007 ◽  
Vol 111 (50) ◽  
pp. 13200-13208 ◽  
Author(s):  
Yoshinori Murakami ◽  
Tatsuo Oguchi ◽  
Kohtaro Hashimoto ◽  
Yoshio Nosaka
Keyword(s):  
Theoretical Study ◽  
Branching Ratios ◽  
Product Branching

Barrierless Reactions of Three Benzonitrile Radical Cations with Ethylene

2020 ◽  
Vol 73 (8) ◽  
pp. 705
Author(s):  
Oisin J. Shiels ◽  
P. D. Kelly ◽  
Stephen J. Blanksby ◽  
Gabriel da Silva ◽  
Adam J. Trevitt
Keyword(s):  
Ion Trap ◽  
Radical Cations ◽  
Branching Ratios ◽  
Ring Closure ◽  
Van Der Waals Complexes ◽  
Rate Coefficients ◽  
Ion Trap Mass Spectrometry ◽  
Closure Mechanism ◽  
Product Ions ◽  
Product Branching

Reactions of three protonated benzonitrile radical cations with ethylene are investigated. Product branching ratios and reaction kinetics, measured using ion-trap mass spectrometry, are reported and mechanisms are developed with support from quantum chemical calculations. Reactions proceed via pre-reactive van der Waals complexes with no energy barrier (above the reactant energy) and form radical addition and addition–elimination product ions. Rate coefficients are 4-dehydrobenzonitrilium: 1.72±0.01×10−11 cm3 molecule−1 s−1, 3-dehydrobenzonitrilium: 1.85±0.01×10−11 cm3 molecule−1 s−1, and 2-dehydrobenzonitrilium: 5.96±0.06×10−11 cm3 molecule−1 s−1 (with±50% absolute uncertainty). A ring-closure mechanism involving the protonated nitrile substituent is proposed for the 2-dehydrobenzonitrilium case and suggests favourable formation of the protonated indenimine cation.

Dissection of the multichannel reaction of acetylene with atomic oxygen: from the global potential energy surface to rate coefficients and branching dynamics

2019 ◽  
Vol 21 (3) ◽  
pp. 1408-1416 ◽  
Author(s):  
Junxiang Zuo ◽  
Qixin Chen ◽  
Xixi Hu ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Atomic Oxygen ◽  
Energy Surface ◽  
Rate Coefficient ◽  
Branching Ratio ◽  
Classical Trajectory ◽  
Rate Coefficients ◽  
Product Branching

A global potential energy surface for the O(3P) + C2H2reaction is developed and the quasi-classical trajectory study on the potential energy surface reproduce the rate coefficient and product branching ratio.

Theoretical Study of the Rate Coefficients for CH3NHNH2+ NO2and Related Reactions

2014 ◽  
Vol 46 (8) ◽  
pp. 489-499 ◽  
Author(s):  
NOZOMU KANNO ◽  
HIROSHI TERASHIMA ◽  
YU DAIMON ◽  
NORIHIKO YOSHIKAWA ◽  
MITSUO KOSHI
Keyword(s):  
Theoretical Study ◽  
Rate Coefficients

scholarly journals Prediction of absolute rate coefficients and product branching ratios for the C(3P)+allene reaction system

2002 ◽  
Vol 117 (15) ◽  
pp. 7055-7067 ◽  
Author(s):  
Harold W. Schranz ◽  
Sean C. Smith ◽  
Alexander M. Mebel ◽  
Sheng H. Lin
Keyword(s):  
Reaction System ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Absolute Rate ◽  
Product Branching

scholarly journals Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions

2017 ◽  
Vol 56 (3) ◽  
Author(s):  
Romina Castañeda ◽  
Cristina Iuga ◽  
J. Raúl Álvarez-Idaboy ◽  
Annik Vivier-Bunge
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Branching Ratio ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Oh Radicals ◽  
Atmospheric Conditions ◽  
Total Rate ◽  
Aliphatic Aldehydes ◽  
Oh Reactions

In this work, a theoretical study is presented on the mechanism of OH reactions with C1-C5 aliphatic aldehydes. We have shown that, starting from butanal, the Cβ H-abstraction channel becomes relatively important and it contributes moderately to the total rate constant. Calculated overall rate coefficients at the CCSD(T)/6-311++G**//BHandHLYP/6-311++G** level are in excellent agreement with experimental data, supporting the proposed mechanisms. Negative activation energies are found to be in agreement with the temperature dependence observed for aldehydes. The branching ratio between the aldehydic and Cβ hydrogen abstraction is not significantly modified as temperature increases from 230 to 330 K.

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