Theoretical Study of the Methylbenzene Side-Chain Hydrocarbon Pool Mechanism in Methanol to Olefin Catalysis

2004 ◽  
Vol 126 (9) ◽  
pp. 2991-3001 ◽  
Author(s):  
Bjørnar Arstad ◽  
John B. Nicholas ◽  
James F. Haw
Keyword(s):  
Theoretical Study ◽  
Side Chain ◽  
Hydrocarbon Pool ◽  
Methanol To Olefin ◽  
Hydrocarbon Pool Mechanism ◽  
Chain Hydrocarbon

scholarly journals How Many Molecules Can Fit in a Zeolite Pore? Implications for the Hydrocarbon Pool Mechanism of the Methanol-to-Hydrocarbons Process

Catalysts ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1204
Author(s):  
Stewart Parker ◽  
Aleena Kombanal
Keyword(s):  
Steady State ◽  
Light Alkenes ◽  
Hydrocarbon Pool ◽  
Methanol To Hydrocarbons ◽  
Commodity Chemicals ◽  
Minimum Number ◽  
Dual Cycle ◽  
Materials Used ◽  
Hydrocarbon Pool Mechanism ◽  
Available Volume

The methanol-to-hydrocarbons (MTH) process is a very advantageous way to upgrade methanol to more valuable commodity chemicals such as light alkenes and gasoline. There is general agreement that, at steady state, the process operates via a dual cycle “hydrocarbon pool” mechanism. This mechanism defines a minimum number of reactants, intermediates, and products that must be present for the reaction to occur. In this paper, we calculate (by three independent methods) the volume required for a range of compounds that must be present in a working catalyst. These are compared to the available volume in a range of zeolites that have been used, or tested, for MTH. We show that this straightforward comparison provides a means to rationalize the product slate and the deactivation pathways in zeotype materials used for the MTH reaction.

Activity and selectivity of methanol-to-olefin conversion over Zr-modified H-SAPO-34/H-ZSM-5 zeolites - A theoretical study

2020 ◽  
Vol 199 ◽  
pp. 106302 ◽  
Author(s):  
Duichun Li ◽  
Bin Xing ◽  
Baojun Wang ◽  
Ruifeng Li
Keyword(s):  
Theoretical Study ◽  
Olefin Conversion ◽  
Methanol To Olefin

Theoretical Study on Side-Chain Control of the 14-Helix and the 10/12-Helix of β-Peptides

1999 ◽  
Vol 121 (40) ◽  
pp. 9352-9362 ◽  
Author(s):  
Yun-Dong Wu ◽  
De-Ping Wang
Keyword(s):  
Theoretical Study ◽  
Side Chain

Experimental and Theoretical-Study of Carbon-Fluorine Couplings in the NMR-Spectra of 2-Fluoroaryl Ketones

1985 ◽  
Vol 38 (12) ◽  
pp. 1779 ◽  
Author(s):  
RH Contreras ◽  
CG Giribet ◽  
MA Natiello ◽  
J Perez ◽  
ID Rae ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Side Chain ◽  
Aliphatic Carbon ◽  
Spin Coupling Constants ◽  
Fermi Contact ◽  
Spin Spin Coupling ◽  
Fermi Contact Term ◽  
Good Agreement

Calculations by the IPPP-INDO method give the spin-spin coupling constants for the side-chain carbons, 3JCF and 4JCF, as 4.97 and 6.86 Hz respectively with substantial contributions to through-space coupling from the pathway CO-C-H…F. The observed values for 1-(2- fluorophenyl ) ethanone , 3.3 and 7.2 Hz, and for 1-(2,5- difluorophenyl ) ethanone , 3.7 and 7.3 Hz, are in good agreement with these predictions. Two compounds, a dihydroindenone and a naphthalenone, in which this pathway cannot be effective, show no fluorine coupling to the aliphatic carbon next to the carbonyl and the values of 3JCF are reduced to 2.2 and 2.5 Hz, consistent with the loss of a through-space Fermi contact term of the kind described above.

Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion

2009 ◽  
Vol 15 (41) ◽  
pp. 10803-10808 ◽  
Author(s):  
David Lesthaeghe ◽  
Annelies Horré ◽  
Michel Waroquier ◽  
Guy B. Marin ◽  
Veronique Van Speybroeck
Keyword(s):  
Side Chain ◽  
Chain Growth ◽  
Olefin Conversion ◽  
Methanol To Olefin

The effect of side chain substituents on third-order optical nonlinearity of conjugated polymers: a theoretical study

1998 ◽  
Vol 97 (3) ◽  
pp. 175-190 ◽  
Author(s):  
Vl. A. Margulis ◽  
E.A. Gaiduk
Keyword(s):  
Conjugated Polymers ◽  
Theoretical Study ◽  
Optical Nonlinearity ◽  
Side Chain ◽  
Third Order

An experimental and theoretical study of the amino acid side chain Raman bands in proteins

2014 ◽  
Vol 128 ◽  
pp. 300-311 ◽  
Author(s):  
Béatrice Sjöberg ◽  
Sarah Foley ◽  
Bruno Cardey ◽  
Mironel Enescu
Keyword(s):  
Amino Acid ◽  
Theoretical Study ◽  
Side Chain ◽  
Amino Acid Side Chain
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