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.

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.

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

Synthesis, Experimental and Theoretical Study on the Structure of Some Semicarbazides with Potential Antibacterial Activity

2011 ◽  
Vol 66 (5) ◽  
pp. 505-511 ◽  
Author(s):  
Monika Pitucha ◽  
Zbigniew Karczmarzyk ◽  
Urszula Kosikowska ◽  
Anna Malm
Keyword(s):  
Antibacterial Activity ◽  
Gas Phase ◽  
Elemental Analysis ◽  
Active Compound ◽  
Spectroscopic Data ◽  
Model Compound ◽  
Tautomeric Form ◽  
Theoretical Study ◽  
Tautomeric Equilibrium ◽  
New Compounds

A series of 1,4-disubstituted semicarbazide and 4,4’-bis[1-substituted semicarbazide]diphenylmethane derivatives were synthesized to explore their antibacterial activity. New compounds were characterized by elemental analysis and spectroscopic data. In order to find the tautomeric equilibrium for the molecules energy calculations for each possible tautomeric form of model compound 2, and for the most antibacterially active compound 7 in the investigated series, were calculated for the gas phase at the RHF/SCF/6-31G** level of theory

scholarly journals A theoretical study on the regio- and stereoselectivity of [3+2] cycloaddition of 2-(trifluoroacetyl)vinyl ethyl ether to 2-arylidene-5-oxopyrazolidin-2-ium-1-ides

2018 ◽  
Vol 83 (3) ◽  
pp. 285-303
Author(s):  
Mina Haghdadi ◽  
Nasim Nab
Keyword(s):  
Gas Phase ◽  
Ethyl Ether ◽  
Density Functional ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Dft Methods ◽  
Functional Theory ◽  
Remarkable Effect ◽  
Phase Selectivity ◽  
Good Agreement

[3+2] Cycloaddition reactions of 2-(trifluoroacetyl)vinyl ethyl ether (1) to substituted and unsubstitued 2-arylidene-5-oxopyrazolidin-2-ium-1-ides (2a?e) were studied using density functional theory (DFT) methods at the cc-pVDZ level. The mechanistic details of these reactions, especially with respect to regio- and stereoselectivity, were analyzed. Analysis of the relative energies that are associated with the different reaction pathways indicated that the presence of the trifluoroacetyl group in the dipolarophile and substituents on the aryl ring in the dipolar have a remarkable effect on selectivity. In addition, it was found that the ortho?endo pathway with the lowest activation energy is preferred, which is in good agreement with the experimental data. Moreover, the elimination of ethanol from the [3+2] cycloadducts and the formation of bicyclic pyrazolidinones are explained in order to give a total description of the complete domino processes. The inclusion of solvent effects increased the activation energies and the exothermic character of the cycloadducts, but did not change the gas phase selectivity. The DFT-based reactivity indices clearly predicted the experimental regiochemistry.

Theoretical study of the mechanism of thermal decomposition of carbonate esters in the gas phase

2004 ◽  
Vol 18 (2) ◽  
pp. 134-141 ◽  
Author(s):  
Rafael Notario ◽  
Jairo Quijano ◽  
Claudia Sánchez ◽  
Ederley Vélez
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Theoretical Study ◽  
Mechanism Of Thermal Decomposition
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