CH activation is studied by reaction path calculations for the CH insertion reactions of methane with BU+, B, B-, C, and Al atoms, by semi-empirical calculations. Low activation barriers are predicted for all atoms with p electrons in agreement with qualitative MO arguments and experimental results.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces