Rate Coefficients of the Cl + CH3C(O)OCH3→ HCl + CH3C(O)OCH2Reaction at Different Temperatures Calculated by Transition-State Theory with ab Initio and Density Functional Theory Reaction Paths

2014 ◽  
Vol 118 (11) ◽  
pp. 2040-2055 ◽  
Author(s):  
Ronald Chow ◽  
Maggie Ng ◽  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Ab Initio ◽  
Density Functional ◽  
Transition State Theory ◽  
State Theory ◽  
Rate Coefficients ◽  
Reaction Paths ◽  
Functional Theory ◽  
Different Temperatures

Surface Structure Sensitivity of Hydrodeoxygenation of Biomass-derived Organic Acids over Palladium Catalysts: A Microkinetic Modeling Approach

2021 ◽  
Author(s):  
Subrata K. Kundu ◽  
Vijay Solomon Rajadurai ◽  
Wenqiang Yang ◽  
Eric Walker ◽  
Osman Mamun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Organic Acids ◽  
Organic Acid ◽  
Palladium Catalysts ◽  
Density Functional ◽  
Transition State Theory ◽  
State Theory ◽  
Propanoic Acid ◽  
Functional Theory

Microkinetic models based on parameters obtained from density functional theory and transition state theory have been developed for the hydrodeoxygenation (HDO) of propanoic acid, a model lignocellulosic biomass-derived organic acid,...

Abstraction and addition kinetics of C2H radicals with CH4, C2H6, C3H8, C2H4, and C3H6: CVT/SCT/ISPE and hybrid meta-DFT methods

2015 ◽  
Vol 17 (5) ◽  
pp. 3142-3156 ◽  
Author(s):  
Manas Ranjan Dash ◽  
B. Rajakumar
Keyword(s):  
Density Functional ◽  
Transition State Theory ◽  
State Theory ◽  
Rate Coefficients ◽  
Dft Methods ◽  
Functional Theory ◽  
Variational Transition State Theory ◽  
Wide Range ◽  
P Rate ◽  
Kinetics Of

Rate coefficients for the reactions of C2H radicals with methane (k1), ethane (k2), propane (k3), ethylene (k4), and propylene (k5) were computed using canonical variational transition state theory (CVT) coupled with hybrid-meta density functional theory (DFT) over a wide range of temperatures from 150 to 5000 K.

Theoretical calculations of rate of NDMA formation from gramine

2013 ◽  
Vol 91 (4) ◽  
pp. 275-282
Author(s):  
F. Shojaie ◽  
M. Dehestani
Keyword(s):  
Reaction Mechanism ◽  
Transition State ◽  
Density Functional ◽  
Transition State Theory ◽  
Theoretical Calculations ◽  
State Theory ◽  
Stationary Points ◽  
Functional Theory ◽  
Molecule Reaction ◽  
Good Agreement

The first ab initio theoretical study is performed on the ion–molecule reaction of gramine (C11H14N2) with NO+ for the formation of N-nitrosodimethylamine (NDMA). The reaction mechanism is investigated using the B3LYP density functional theory level. The stationary points along the reaction energy profile have been calculated at the B3LYP/6-311+G(d,p) level of the theory in the gas phase and solution phase. In this work, an attempt is made to elucidate the mechanism and so is proposed the efficient reactive pathway for the reaction of gramine with NO+ step by step. A complete reaction mechanism has been established, and the temperature dependence of all rate constants between 23 and 65 °C are reported and analyzed in terms of transition state theory. The percentages of NDMA formation in the 23–65 °C temperature range have been calculated in aqueous solution by transition state theory. The results are in good agreement with experimental results.

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