How facile is CH activation?-A semi-empirical study

Carlito B. Lebrilla, Wilhelm F. Maier

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)183-188
Number of pages6
JournalChemical Physics Letters
Volume105
Issue number2
DOIs
StatePublished - Mar 9 1984

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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