1. 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
Various sites on kerogeon/petroleum components are modeled for the thermodynamics and kinetics of H-D exchange with water & minerals.
Pyridine H abstraction graph comparing the radical and ion pathways. The influence of the electronegative atoms on the stability of the transition state was examined. The radical pathway was always higher in energy, which was previously reported for alkanes.