Auto-Oxidation of a Volatile Silicon Compound: A Theoretical Study of the Atmospheric Chemistry of Tetramethylsilane

2020 ◽  
Vol 124 (32) ◽  
pp. 6544-6551
Author(s):  
Zhonghua Ren ◽  
Gabriel da Silva
Keyword(s):  
Atmospheric Chemistry ◽  
Theoretical Study ◽  
Silicon Compound ◽  
Compound A

Structure of a (4 + 4)-Coordinate Silicon Compound, a Precursor of Hypercoordinate Silyl Mono- and Dications

1994 ◽  
Vol 33 (10) ◽  
pp. 1097-1099 ◽  
Author(s):  
Francis Carré ◽  
Claude Chuit ◽  
Robert J. P. Corriu ◽  
Ahmad Mehdi ◽  
Catherine Reyé
Keyword(s):  
Silicon Compound ◽  
Compound A

Is it possible to synthesize organic Ar compound? a theoretical study

2012 ◽  
Vol 110 (5) ◽  
pp. 293-296 ◽  
Author(s):  
Cheng Cheng ◽  
Li Sheng ◽  
Ze Sheng Li
Keyword(s):  
Theoretical Study ◽  
Compound A

scholarly journals Mechanisms and competition of halide substitution and hydrolysis in reactions of N2O5 with seawater

2019 ◽  
Vol 5 (6) ◽  
pp. eaav6503 ◽  
Author(s):  
Laura M. McCaslin ◽  
Mark A. Johnson ◽  
R. Benny Gerber
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Time Scales ◽  
Atmospheric Chemistry ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Ab Initio Molecular Dynamics ◽  
Central Importance ◽  
Key Features ◽  
Hydrolysis Of

SN2-type halide substitution and hydrolysis are two of the most ubiquitous reactions in chemistry. The interplay between these processes is fundamental in atmospheric chemistry through reactions of N2O5 and seawater. N2O5 plays a major role in regulating levels of O3, OH, NOx, and CH4. While the reactions of N2O5 and seawater are of central importance, little is known about their mechanisms. Of interest is the activation of Cl in seawater by the formation of gaseous ClNO2, which occurs despite the fact that hydrolysis (to HNO3) is energetically more favorable. We determine key features of the reaction landscape that account for this behavior in a theoretical study of the cluster N2O5/Cl−/H2O. This was carried out using ab initio molecular dynamics to determine reaction pathways, structures, and time scales. While hydrolysis of N2O5 occurs in the absence of Cl−, results here reveal that a low-lying pathway featuring halide substitution intermediates enhances hydrolysis.

Atmospheric chemistry of CHBr2O2: a theoretical study on mechanisms and kinetics of the CHBr2O2 + ClO reaction

2020 ◽  
Vol 31 (5) ◽  
pp. 1897-1908
Author(s):  
Yunju Zhang ◽  
Zhiguo Wang ◽  
Baomei Huang ◽  
Yan Zhou ◽  
Yuxi Sun
Keyword(s):  
Atmospheric Chemistry ◽  
Theoretical Study ◽  
Kinetics Of

Hyperfine fields at 3d impurities in ZrFe[sub 2] intermetallic compound: A theoretical study

2002 ◽  
Vol 91 (10) ◽  
pp. 8876 ◽  
Author(s):  
A. L. de Oliveira ◽  
N. A. de Oliveira ◽  
A. Troper
Keyword(s):  
Intermetallic Compound ◽  
Theoretical Study ◽  
Hyperfine Fields ◽  
Compound A ◽  
3D Impurities

A Theoretical Study of the X-Abstraction Reactions (X = H, Br, or I) from CH2IBr by OH Radicals: Implications for Atmospheric Chemistry

2013 ◽  
pp. 130613021201008 ◽  
Author(s):  
Martin Šulka ◽  
Katarína Šulková ◽  
Florent Louis ◽  
Pavel Neogrády ◽  
Ivan Černušák
Keyword(s):  
Atmospheric Chemistry ◽  
Theoretical Study ◽  
Oh Radicals
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