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 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.

A theoretical study of the mechanism of the atmospherically relevant reaction of chlorine atoms with methyl nitrate, and calculation of the reaction rate coefficients at temperatures relevant to the troposphere

2015 ◽  
Vol 17 (11) ◽  
pp. 7463-7476 ◽  
Author(s):  
Maggie Ng ◽  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Reaction Rate ◽  
Theoretical Study ◽  
Rate Coefficients ◽  
Chlorine Atoms ◽  
Methyl Nitrate ◽  
First Time ◽  
Atmospherically Relevant

Computed rate coefficients of the atmospherically important Cl + CH3ONO2 → HCl + CH2ONO2 reaction reported for the first time.

scholarly journals A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation

2008 ◽  
Vol 112 (5) ◽  
pp. 960-965 ◽  
Author(s):  
P. J. S. B. Caridade ◽  
V. C. Mota ◽  
J. R. Mohallem ◽  
A. J. C. Varandas
Keyword(s):  
Vibrational Relaxation ◽  
Theoretical Study ◽  
Rate Coefficients

OH-initiated tropospheric photooxidation of allyl acetate: a theoretical study

2016 ◽  
Vol 94 (7) ◽  
pp. 648-657 ◽  
Author(s):  
Haijie Cao ◽  
Xin Li ◽  
Dandan Han ◽  
Shiqing Zhang ◽  
Maoxia He
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Degradation Products ◽  
Density Functional Theory Calculations ◽  
Rate Coefficients ◽  
Initial Reaction ◽  
Allyl Acetate ◽  
Functional Theory ◽  
Atmospheric Lifetime ◽  
Primary Reactions

The mechanisms of OH-initiated oxidation of allyl acetate in the presence of O2/NO have been investigated by performing density functional theory calculations. Two patterns (OH-addition and H-abstraction) of the initial reaction and the subsequent reactions of the primarily produced intermediates (IM1, IM2, and IM4) have been proposed. The OH-addition reactions are more favorable than the H-abstraction reactions, but H-abstraction from the CH2 group cannot be ignored. The major degradation products have been identified. The rate coefficients and the branching ratios of the primary reactions are obtained over the temperature of 200–500 K and the pressure range of 0.001–1000 atm. The total rate coefficient is 3.17 × 10−11 cm3 molecule−1 s−1 at 298 K and 1 atm. With respect to the typical concentration of OH radical (2.0 × 106 molecule cm−3), the atmospheric lifetime of AAC is estimated to be 4.40 h.

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

A Theoretical Study of Propagation Rate Coefficients for Methacrylonitrile and Acrylonitrile

1998 ◽  
Vol 31 (16) ◽  
pp. 5175-5187 ◽  
Author(s):  
David M. Huang ◽  
Michael J. Monteiro ◽  
Robert G. Gilbert
Keyword(s):  
Theoretical Study ◽  
Propagation Rate ◽  
Rate Coefficients

Kinetic investigations of chlorine atom initiated photo oxidation reactions of 2,3-dimethyl-1,3-butadiene in the gas phase: an experimental and theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (72) ◽  
pp. 67739-67750 ◽  
Author(s):  
S. Vijayakumar ◽  
B. Rajakumar
Keyword(s):  
Experimental Method ◽  
Gas Phase ◽  
Chlorine Atom ◽  
Theoretical Study ◽  
Relative Rate ◽  
Rate Coefficients ◽  
Oxidation Reactions ◽  
Photo Oxidation ◽  
P Rate ◽  
Kinetic Investigations

Rate coefficients for the reaction of chlorine atoms with 2,3-dimethyl-1,3-butadiene were measured over the temperature range of 269–393 K by using a relative rate experimental method with reference to isoprene and 1-pentene.

scholarly journals A combined experimental and theoretical study of reactions between the hydroxyl radical and oxygenated hydrocarbons relevant to astrochemical environments

2014 ◽  
Vol 16 (8) ◽  
pp. 3466-3478 ◽  
Author(s):  
R. J. Shannon ◽  
R. L. Caravan ◽  
M. A. Blitz ◽  
D. E. Heard
Keyword(s):  
Hydroxyl Radical ◽  
Dimethyl Ether ◽  
Low Temperatures ◽  
Theoretical Study ◽  
Rate Coefficients ◽  
Oxygenated Hydrocarbons ◽  
P Rate

Rate coefficients for the reactions of the hydroxyl radical with acetone and dimethyl ether increase dramatically at very low temperatures.

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