DFT Analyses of Reaction Pathways and Temperature Effects on various Guaiacol Conversion Reactions in Gas Phase Environment

2016 ◽  
Vol 1 (19) ◽  
pp. 6196-6205 ◽  
Author(s):  
Anand Mohan Verma ◽  
Nanda Kishore
Keyword(s):  
Gas Phase ◽  
Temperature Effects ◽  
Reaction Pathways

Generation and Reactivity of Chromium Fluoride Cations (CrF+n, n = 0-4) in the Gas Phase

1998 ◽  
Vol 63 (9) ◽  
pp. 1498-1512 ◽  
Author(s):  
Ulf Mazurek ◽  
Detlef Schröder ◽  
Helmut Schwarz
Keyword(s):  
Gas Phase ◽  
Bond Activation ◽  
Branching Ratio ◽  
Radical Cations ◽  
Reaction Pathways ◽  
Ion Cyclotron Resonance ◽  
Ion Transfer ◽  
Consistent Picture ◽  
Anion Transfer ◽  
Chain Lengths

Gaseous chromium fluoride monocations CrFn+ (n = 1-4) can be prepared by sequential fluorine-atom transfer from nitrogen trifluoride, NF3, to chromium cation. In addition, formal F- anion transfer to CrFn+ (n = 2-4) to yield the corresponding neutral chromium fluorides CrFn+1 is observed. In conjunction with a re-evaluation of previous data, the present results provide a consistent picture of the thermochemistry of neutral and cationic chromium fluorides. The reactivity of the CrFn+ ions towards alkanes is investigated in a Fourier-transform ion cyclotron resonance mass spectrometer. While "bare" Cr+ does not react with alkanes, the chromium fluoride cations CrFn+ do; CrF3+ and CrF4+ are even capable of activating methane. With both increasing oxidation state of chromium and increasing chain lengths of the alkane, the branching ratio of the possible reaction pathways shifts from homolytic C-H and C-C bond activation to hydride- and methanide-ion transfer to yield carbocations, and finally electron transfer generating hydrocarbon radical cations.

Multiple reaction pathways of Fe(η5-C5H5)+ in the gas phase

1992 ◽  
Vol 27 (7) ◽  
pp. 840-842 ◽  
Author(s):  
Walter J. Gwathney ◽  
Li Lin ◽  
Charles Kutal ◽  
I. Jonathan Amster
Keyword(s):  
Gas Phase ◽  
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

Analysis of Gas Phase Reaction Pathways for InN Metal Organic Vapor Phase Epitaxy

2018 ◽  
Vol 51 (7) ◽  
pp. 605-608
Author(s):  
Junji Sone ◽  
Kouta Uematsu ◽  
Yuuki Matsufuji ◽  
Masato Oshima ◽  
Katsumi Yamada ◽  
...  
Keyword(s):  
Gas Phase ◽  
Vapor Phase ◽  
Vapor Phase Epitaxy ◽  
Reaction Pathways ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Organic Vapor ◽  
Metal Organic

scholarly journals Étude chimique et cinétique de l'oxydation homogène en phase gazeuse d'alcanes légers. II. Propane et mécanisme généralisé

1991 ◽  
Vol 69 (1) ◽  
pp. 43-61 ◽  
Author(s):  
B. Vogin ◽  
F. Baronnet ◽  
G. Scacchi
Keyword(s):  
Gas Phase ◽  
Reaction Pathways ◽  
Radical Mechanism ◽  
Parallel Reaction ◽  
Elementary Steps ◽  
Thermochemical Kinetics ◽  
Primary Products ◽  
Phase Oxidation ◽  
Gas Phase Oxidation ◽  
A Chain

An experimental study of the homogeneous gas phase oxidation of propane at 350 °C and subatmospheric pressure has been performed in order to identify and to measure the major primary products of the reaction. The experimental results have been interpreted by a chain radical mechanism, deduced from these results and from estimates of the rate constants for the elementary steps obtained by the methods of Thermochemical Kinetics. The proposed elementary steps are discussed and compared with the experimental observations. The results that we have obtained and their interpretation are compared with a similar detailed investigation performed on the oxidation of isobutane. As in the case of isobutane, two parallel reaction pathways appear, a dominant one leading to the conjugated alkene (propylene) and another one leading to the epoxide of this olefin (here propylene oxide). The oxidation of isobutane and that of propane appear to be quite similar, which corroborates the results that we have obtained. Key words: oxidation, kinetics, reaction mechanism, propane, thermochemical kinetics.

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