scholarly journals Atmospheric Chemistry of Methyl Isocyanide–An Experimental and Theoretical Study

2020 ◽  
Vol 124 (32) ◽  
pp. 6562-6571
Author(s):  
Simen Gjelseth Antonsen ◽  
Arne Joakim C. Bunkan ◽  
Tomas Mikoviny ◽  
Claus J. Nielsen ◽  
Yngve Stenstrøm ◽  
...  
Keyword(s):  
Atmospheric Chemistry ◽  
Theoretical Study ◽  
Methyl Isocyanide

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

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

Experimental and Theoretical Study of the Atmospheric Chemistry and Global Warming Potential of SO2F2

2008 ◽  
Vol 112 (49) ◽  
pp. 12657-12666 ◽  
Author(s):  
Vassileios C. Papadimitriou ◽  
R. W. Portmann ◽  
David W. Fahey ◽  
Jens Mühle ◽  
Ray F. Weiss ◽  
...  
Keyword(s):  
Global Warming ◽  
Atmospheric Chemistry ◽  
Global Warming Potential ◽  
Theoretical Study

scholarly journals Unimolecular Reaction of Methyl Isocyanide to Acetonitrile: A High-Level Theoretical Study

2018 ◽  
Vol 9 (10) ◽  
pp. 2532-2538 ◽  
Author(s):  
Thanh Lam Nguyen ◽  
James H. Thorpe ◽  
David H. Bross ◽  
Branko Ruscic ◽  
John F. Stanton
Keyword(s):  
Theoretical Study ◽  
Unimolecular Reaction ◽  
Methyl Isocyanide ◽  
High Level

Atmospheric chemistry of CF2ClO2: a theoretical study on mechanisms and kinetics of the CF2ClO2 + HO2 reaction

2020 ◽  
Vol 27 (27) ◽  
pp. 33965-33974
Author(s):  
Yunju Zhang ◽  
Bing He ◽  
Zhiguo Wang ◽  
Baomei Huang ◽  
Yan Zhou
Keyword(s):  
Atmospheric Chemistry ◽  
Theoretical Study ◽  
Kinetics Of
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