Theoretical Study on the Two Novel Planar-type All-nitrogen N44- Anions: Structures, Stability, Reaction Rate and their Stable Mechanisms via Protonation

2021 ◽  
pp. 138519
Author(s):  
Yifan Feng ◽  
Haiyan Zhu ◽  
Qiyan Zhang ◽  
Qinfu Zhao ◽  
He Zhao ◽  
...  
Keyword(s):  
Reaction Rate ◽  
Theoretical Study

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 abiotic methylation reactions of gaseous elemental mercury by halogen containing molecules

2010 ◽  
Vol 10 (9) ◽  
pp. 22369-22394 ◽  
Author(s):  
L. Castro ◽  
A. Dommergue ◽  
C. Larose ◽  
C. Ferrari ◽  
L. Maron
Keyword(s):  
Experimental Data ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Elemental Mercury ◽  
Thermal Reaction ◽  
Visible Range ◽  
Electronic Data ◽  
Subsequent Formation ◽  
Gaseous Elemental Mercury ◽  
Methyl Transfer

Abstract. Methylation reactions of gaseous elementary mercury by halogen containing molecules such as halogenomethane species CH3X (with X=Cl, Br and I) and the dimethylchlorinium ion CH3ClCH3+ were investigated at the DFT level. With CH3X, the reaction is predicted to be almost athermic and kinetically demanding for a thermal reaction. The reaction can proceed photochemically in the visible range; therefore sunlight may increase the reaction rate. These results compare well with the experimental data. Consecutive methylation of the CH3HgX products (with X=Cl, Br and I) and subsequent formation of CH3HgCH3 were also studied. These reactions are predicted to be kinetically inaccessible and thermodynamically unfavorable. With CH3ClCH3+, the reaction is predicted to be athermic but kinetically easy. This is due to the suitability of the methyl transfer reagent. Geometrical and electronic data were systematically analyzed in order to rationalize the results.

Theoretical Study on the Anisotropic Photo-Induced Carrier Mobilities in Layered Double Hydroxides-Based Photocatalysts

2021 ◽  
Author(s):  
Zi-Ru Chen ◽  
Yu-Quan Zhu ◽  
Si-Min Xu ◽  
Yufei Zhao ◽  
Qian Peng ◽  
...  
Keyword(s):  
Quantum Efficiency ◽  
Layered Double Hydroxides ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Electron Hole ◽  
Photocatalysis Reaction ◽  
Double Hydroxides ◽  
Transportation Routes ◽  
Hole Recombination

In order to suppress the unwanted photo-induced electron-hole recombination which restricts the quantum efficiency and reaction rate of photocatalysis reaction, the transportation routes of electron and hole in photocatalyst should...

Decomposition Kinetics of Perfluorinated Sulfonic Acids

2019 ◽  
Author(s):  
Muhammad Yasir Khan ◽  
SUI SO ◽  
Gabriel da Silva
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Decomposition Kinetics ◽  
Rate Theory ◽  
Sulfonic Acids ◽  
Functional Theory ◽  
Reaction Rate Theory ◽  
Kinetics Of

A theoretical study of the decomposition kinetics of PFOS and other perfluorinated sulfonic acids, using density functional theory, wavefunction theory, and statistical reaction rate theory techniques.<br>

The application of wave-mechanics to reactions involving hydrogen and diplogen

1934 ◽  
Vol 30 (4) ◽  
pp. 508-513
Author(s):  
R. A. Smith
Keyword(s):  
Activation Energy ◽  
Quantum Theory ◽  
Chemical Reactions ◽  
Reaction Mechanisms ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Electronic States ◽  
Activation Energies ◽  
Wave Mechanics

A considerable amount of work has recently been done on the application of wave-mechanics to the theoretical study of chemical reactions. This has consisted chiefly in calculating activation energies and strengths of various bonds by consideration of electronic states in molecules. Some work has also been done on actual reaction mechanisms. It is evident from the latter that, owing to the large masses of the particles concerned, the quantum theory and the classical treatment will give different results only for reactions involving hydrogen or diplogen. Previous attempts to deal with such reactions have consisted simply of calculating the permeabilityG(W) of a barrier of height equal to the activation energy for protons of energyW.The reaction rate is then assumed to be given by

Theoretical study on decomposition pathways and reaction rate constants of C4F7N with O atom

2019 ◽  
Vol 53 (10) ◽  
pp. 105202 ◽  
Author(s):  
Yuwei Fu ◽  
Xinxin Wang ◽  
Xiaohua Wang ◽  
Aijun Yang ◽  
Mingzhe Rong ◽  
...  
Keyword(s):  
Rate Constants ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Reaction Rate Constants

Decomposition Kinetics of Perfluorinated Sulfonic Acids

2019 ◽  
Author(s):  
Muhammad Yasir Khan ◽  
SUI SO ◽  
Gabriel da Silva
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Decomposition Kinetics ◽  
Rate Theory ◽  
Sulfonic Acids ◽  
Functional Theory ◽  
Reaction Rate Theory ◽  
Kinetics Of

A theoretical study of the decomposition kinetics of PFOS and other perfluorinated sulfonic acids, using density functional theory, wavefunction theory, and statistical reaction rate theory techniques.<br>

scholarly journals The reaction of 2-naphthyl with 1,3-butadiene: a theoretical study

2018 ◽  
Vol 209 ◽  
pp. 00027
Author(s):  
Oleinikov Artem ◽  
Mebel Alexander ◽  
Azyazov Valeriy
Keyword(s):  
Potential Energy ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Zero Point ◽  
Reaction Rate Constant ◽  
Theoretical Level ◽  
Loss Mechanism ◽  
Energy Diagram ◽  
Vibrational Energies ◽  
Potential Energy Diagram

This work is devoted to a theoretical study of the 2-naphthyl + 1,3-butadiene reaction aimed at understanding the hydrogen-loss mechanism in the reactions of n-naphthyl (n=1,2) with 1,3-butadiene. All intermediates and transition states, their vibrational frequencies and zero-point vibrational energies, and the potential energy diagram were calculated at the G3(MP2,CC)//B3LYP/6-311G** theoretical level. The estimate of the reaction rate constant gives the order of 10-13 cm3 molecule-1 s-1 at temperatures below 500 K.

Sign in / Sign up

Export Citation Format

Share Document