Mechanism and Kinetics of Selected Hydrogen Transfer Reactions Typical of Coal Liquefaction

1979 ◽  
Vol 18 (2) ◽  
pp. 153-162 ◽  
Author(s):  
Donald C. Cronauer ◽  
Douglas M. Jewell ◽  
Yatish T. Shah ◽  
Rajiv J. Modi
Keyword(s):  
Hydrogen Transfer ◽  
Coal Liquefaction ◽  
Transfer Reactions ◽  
Mechanism And Kinetics ◽  
Kinetics Of ◽  
Hydrogen Transfer Reactions

Hydrogen transfer reactions in viscous media — Potential and free energy surfaces in solvent–solute coordinates and their kinetic implications

2013 ◽  
Vol 91 (9) ◽  
pp. 787-794
Author(s):  
Heather Wiebe ◽  
Melissa Prachnau ◽  
Noham Weinberg
Keyword(s):  
Free Energy ◽  
Hydrogen Transfer ◽  
Transfer Reactions ◽  
Molecular Dynamics Calculations ◽  
Viscous Media ◽  
Solvent Systems ◽  
Energy Surfaces ◽  
Kinetics Of ◽  
Viscosity Dependence ◽  
Hydrogen Transfer Reactions

Two-dimensional potential energy and free energy surfaces are obtained using quantum mechanical and molecular dynamics calculations for four hydrogen transfer reactions in n-hexane solvent: the methyl–methane, n-propyl–n-propane, n-pentyl–n-pentane, and t-butyl–isobutane systems. The resultant surfaces have similar landscapes despite the fact the equilibrated solvent cavities for these systems are notably different in size and shape. The kinetic implications of these landscapes are discussed. The Arrhenius and tunneling kinetics of hydrogen transfer in nonpolar hydrocarbon solute–solvent systems are not expected to show any significant viscosity dependence.

Hydrogen transfer reactions in solvent augmented coal liquefaction

Fuel ◽  
1998 ◽  
Vol 77 (13) ◽  
pp. 1421-1425 ◽  
Author(s):  
Graham Harrison ◽  
Andrew B. Ross
Keyword(s):  
Hydrogen Transfer ◽  
Coal Liquefaction ◽  
Transfer Reactions ◽  
Hydrogen Transfer Reactions
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