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

Carlito B. Lebrilla; Wilhelm F. Maier

doi:10.1016/0009-2614(84)85646-8

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

Carlito B. Lebrilla, Wilhelm F. Maier

Chemistry

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	183-188
Number of pages	6
Journal	Chemical Physics Letters
Volume	105
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(84)85646-8
State	Published - 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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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.",

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