Theoretical Study of Reaction Pathways of Dibenzofuran and Dibenzo-p-Dioxin under Reducing Conditions

2007 ◽  
Vol 111 (30) ◽  
pp. 7133-7140 ◽  
Author(s):  
Mohammednoor Altarawneh ◽  
Bogdan Z. Dlugogorski ◽  
Eric M. Kennedy ◽  
John C. Mackie
Keyword(s):  
Theoretical Study ◽  
Reaction Pathways ◽  
Reducing Conditions

Theoretical Study of Ethylene Addition to O=W(=CH2)(CH3)2

2007 ◽  
Vol 62 (3) ◽  
pp. 367-372 ◽  
Author(s):  
Robin Haunschild ◽  
Gernot Frenking
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Activation Barrier ◽  
Reaction Pathways ◽  
Theoretical Studies ◽  
Stable Isomer ◽  
Functional Theory ◽  
B3lyp Level ◽  
Rhenium Compound ◽  
Favorable Reaction

Quantum chemical calculations using density functional theory at the B3LYP level of theory were carried out to investigate the reaction pathways for the addition of ethylene to WO(CH3)2(CH2) (W1). The results are compared to those of previous theoretical studies of the ethylene addition to OsO3(CH2) (Os1) and ReO2(CH3)(CH2) (Re1). The theoretically predicted reactions pathways exhibit significant differences. The energetically most favourable reaction of the tungsten system W1 is the [2+2]W,C addition across theW=C double bond yielding the metallacyclobutane W3a which then rearranges to the slightly more stable isomer W3b. The [2+2]Re,C addition of the rhenium compound yielding the metallacyclobutane Re3a has the lowest activation barrier for the ethylene addition to the rhenium system, but the reaction is endothermic while the exothermic formation of the more stable isomer Re3b has a much higher activation barrier. The [3+2]C,O addition Os1+C2H4→Os2 is the thermodynamically most favorable reaction of the osmium compound.

scholarly journals Theoretical study on the reaction mechanism of “ligandless” Ni-catalyzed hydrodesulfurization of aryl sulfide

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51475-51484 ◽  
Author(s):  
Sheng Fang ◽  
Meiyan Wang ◽  
Jingjing Liu ◽  
Bingwen Li ◽  
Jing-yao Liu
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Competitive Reaction ◽  
Functional Theory ◽  
Aryl Sulfide

The reaction mechanism of Ni(COD)2 catalyzed hydrodesulfurization of aryl sulfide PhSMe with HSiMe3 has been predicted to have two competitive reaction pathways, with or without PhSMe spectator ligand, by using density functional theory methods.

Theoretical Study of Reaction Pathways to Borazine

2007 ◽  
Vol 46 (18) ◽  
pp. 7633-7645 ◽  
Author(s):  
W. Rodger Nutt ◽  
Michael L. McKee
Keyword(s):  
Theoretical Study ◽  
Reaction Pathways

Molecular modelling approach to elucidate the thermal decomposition routes of vanillin

2017 ◽  
Vol 41 (17) ◽  
pp. 8845-8859 ◽  
Author(s):  
Anand Mohan Verma ◽  
Nanda Kishore
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Molecular Modelling ◽  
Model Compound ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Competitive Reaction ◽  
Bio Oil ◽  
Solvation Models ◽  
Modelling Approach

Gas phase pyrolytic studies of vanillin, which is a promising model compound of lignin-derived bio-oil, were performed using the B3LYP/6-311+g(d,p) level of theory under the DFT framework. This theoretical study unravels and elucidates the competitive reaction pathways for the production of various products and their kinetics. The reaction kinetics are presented using both gas phase and solvation models.

Gas-Phase Reaction Pathways from SiH4to Si2H6, Si2H4and Si2H2:  A Theoretical Study

2003 ◽  
Vol 107 (16) ◽  
pp. 2954-2963 ◽  
Author(s):  
Shao-Wen Hu ◽  
Yi Wang ◽  
Xiang-Yun Wang ◽  
Ti-Wei Chu ◽  
Xin-Qi Liu
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Phase Reaction ◽  
Gas Phase Reaction

Theoretical study of the dechlorination reaction pathways of octachlorodibenzo-p-dioxin

Chemosphere ◽  
2002 ◽  
Vol 48 (8) ◽  
pp. 771-778 ◽  
Author(s):  
Hiroyuki Fueno ◽  
Kazuyoshi Tanaka ◽  
Seiichi Sugawa
Keyword(s):  
Theoretical Study ◽  
Reaction Pathways ◽  
Dechlorination Reaction

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.

Sign in / Sign up

Export Citation Format

Share Document