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 | |
| State | Published - Mar 9 1984 |
| Externally published | Yes |
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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 journal › Article
}
TY - JOUR
T1 - How facile is CH activation?-A semi-empirical study
AU - Lebrilla, Carlito B.
AU - Maier, Wilhelm F.
PY - 1984/3/9
Y1 - 1984/3/9
N2 - 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.
AB - 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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U2 - 10.1016/0009-2614(84)85646-8
DO - 10.1016/0009-2614(84)85646-8
M3 - Article
AN - SCOPUS:0001054260
VL - 105
SP - 183
EP - 188
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 2
ER -