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

Carlito B Lebrilla, Wilhelm F. Maier

Research output: Contribution to journalArticle

19 Citations (Scopus)

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

Fingerprint

Chemical activation
activation
methylidyne
Atoms
Methane
atoms
insertion
methane
Electrons
electrons

ASJC Scopus subject areas

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

Cite this

How facile is CH activation?-A semi-empirical study. / Lebrilla, Carlito B; Maier, Wilhelm F.

In: Chemical Physics Letters, Vol. 105, No. 2, 09.03.1984, p. 183-188.

Research output: Contribution to journalArticle

Lebrilla, Carlito B ; Maier, Wilhelm F. / How facile is CH activation?-A semi-empirical study. In: Chemical Physics Letters. 1984 ; Vol. 105, No. 2. pp. 183-188.
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