An ab initio Investigation of Hydrocarbon Radical Beta-scission Reaction Kinetics

摘要

Hydrocarbon thermal cracking reactions are the key steps in petroleum refinery processes, and the mechanism is generally accepted to involve free-radical reactions. In general, hydrocarbon radical reactions are very difficult to study experimentally because of the various simultaneous reaction paths and the very short lifetimes of radicals, which makes the quantum chemical approach a good alternative. In this work, the MP2 ab initio method was applied to investigate beta-scission reactions of propyl, butyl, and neopentyl radicals.