Quantum Mechanical Calculation of Hydrogen Isotope Exchange Thermodynamics and Kinetics on Petroleum Model Compounds James D. Kubicki & Katherine H. Freeman.

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Presentation transcript:

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.