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

Access to Document

10.1016/0009-2614(84)85646-8

Cite this

@article{0c2ee93f48324391bc8bef7e32b2b5da,

title = "How facile is CH activation?-A semi-empirical study",

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.",

author = "Lebrilla, {Carlito B.} and Maier, {Wilhelm F.}",

year = "1984",

month = mar,

day = "9",

doi = "10.1016/0009-2614(84)85646-8",

language = "English (US)",

volume = "105",

pages = "183--188",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "2",

}

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.

UR - http://www.scopus.com/inward/record.url?scp=0001054260&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001054260&partnerID=8YFLogxK

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 -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this