Atmospheric reaction pathways of methanimine and nitroxyl: a theoretical study

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.

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

The Journal of Physical Chemistry A ◽

10.1021/jp071166q ◽

2007 ◽

Vol 111 (30) ◽

pp. 7133-7140 ◽

Cited By ~ 20

Author(s):

Mohammednoor Altarawneh ◽

Bogdan Z. Dlugogorski ◽

Eric M. Kennedy ◽

John C. Mackie

Keyword(s):

Theoretical Study ◽

Reaction Pathways ◽

Reducing Conditions

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

RSC Advances ◽

10.1039/c7ra10755b ◽

2017 ◽

Vol 7 (81) ◽

pp. 51475-51484 ◽

Cited By ~ 3

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.

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Theoretical study on the mechanism of CH 3 NH 2 and O 3 atmospheric reaction

Journal of Chemical Sciences ◽

10.1007/s12039-014-0640-x ◽

2014 ◽

Vol 126 (4) ◽

pp. 1173-1180 ◽

Cited By ~ 3

Author(s):

SAMIRA VALEHI ◽

MORTEZA VAHEDPOUR

Keyword(s):

Theoretical Study ◽

Atmospheric Reaction

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Theoretical Study of Reaction Pathways to Borazine

Inorganic Chemistry ◽

10.1021/ic070193s ◽

2007 ◽

Vol 46 (18) ◽

pp. 7633-7645 ◽

Cited By ~ 45

Author(s):

W. Rodger Nutt ◽

Michael L. McKee

Keyword(s):

Theoretical Study ◽

Reaction Pathways

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Molecular modelling approach to elucidate the thermal decomposition routes of vanillin

New Journal of Chemistry ◽

10.1039/c7nj02004j ◽

2017 ◽

Vol 41 (17) ◽

pp. 8845-8859 ◽

Cited By ~ 8

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.

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