Quantum Mechanical Calculation of Hydrogen Isotope Exchange Thermodynamics and Kinetics on Petroleum Model Compounds James D. Kubicki & Katherine H. Freeman – Dept. of Geosciences The Pennsylvania State University, University Park, PA 16802 α Carbon
Various sites on kerogen/petroleum components are modeled for the thermodynamics and kinetics of H-D exchange with water & minerals.
H2O OH
The H-D exchange reaction of various sites on alkanes has been predicted to be significantly faster with aluminol (i.e., Al-OH and Al-OH2) that exist on mineral surfaces than with H2O.
Energy (kJ/mol)
-3791750
. -3791700
-3791650
-3791600
-3791550
-3791500
1.0
1.2
1.4
1.6
1.8
2.0
2.2
C-H Distance
2.4
2.6
2.8
C-H distance (Å)
3.0
