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Title: Theoretical study of the activation of C-C bonds by transition metal atoms

Abstract

Quantum chemical model studies have been performed for the transition metal activation of C-C bonds in ethane, cyclopropane, and cyclobutane. Both the ethane and cyclobutane reactions have been studied for the entire second row of transition metal atoms, for both equilibrium states and transition states. For cyclobutane the first transition metal series has also been studied. The cyclopropane reaction has only been fully studied for rhodium and palladium. The quantum chemical calculations include a size-consistent treatment of electron correlation of all the valence electrons with fairly large basis sets including f functions on the metal. The geometries have been fully optimized. Palladium is found to have the smallest barriers for the C-C bond breaking reaction, and the C-C bond in cyclopropane is easiest to break, in line with general experimental experience for transition metal complexes. 38 refs., 6 figs., 11 tabs.

Authors:
;  [1]
  1. Univ. of Stockholm (Sweden)
Publication Date:
OSTI Identifier:
6567843
Resource Type:
Journal Article
Journal Name:
Journal of the American Chemical Society; (United States)
Additional Journal Information:
Journal Volume: 114:26; Journal ID: ISSN 0002-7863
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BUTANE; CHEMICAL ACTIVATION; ETHANE; PROPANE; TRANSITION ELEMENT COMPOUNDS; CATALYTIC EFFECTS; ELECTRON CORRELATION; EQUILIBRIUM; MATHEMATICAL MODELS; VALENCE; ALKANES; CORRELATIONS; HYDROCARBONS; ORGANIC COMPOUNDS; 400201* - Chemical & Physicochemical Properties

Citation Formats

Siegbahn, P E.M., and Blomberg, M R.A. Theoretical study of the activation of C-C bonds by transition metal atoms. United States: N. p., 1992. Web. doi:10.1021/ja00052a059.
Siegbahn, P E.M., & Blomberg, M R.A. Theoretical study of the activation of C-C bonds by transition metal atoms. United States. https://doi.org/10.1021/ja00052a059
Siegbahn, P E.M., and Blomberg, M R.A. 1992. "Theoretical study of the activation of C-C bonds by transition metal atoms". United States. https://doi.org/10.1021/ja00052a059.
@article{osti_6567843,
title = {Theoretical study of the activation of C-C bonds by transition metal atoms},
author = {Siegbahn, P E.M. and Blomberg, M R.A.},
abstractNote = {Quantum chemical model studies have been performed for the transition metal activation of C-C bonds in ethane, cyclopropane, and cyclobutane. Both the ethane and cyclobutane reactions have been studied for the entire second row of transition metal atoms, for both equilibrium states and transition states. For cyclobutane the first transition metal series has also been studied. The cyclopropane reaction has only been fully studied for rhodium and palladium. The quantum chemical calculations include a size-consistent treatment of electron correlation of all the valence electrons with fairly large basis sets including f functions on the metal. The geometries have been fully optimized. Palladium is found to have the smallest barriers for the C-C bond breaking reaction, and the C-C bond in cyclopropane is easiest to break, in line with general experimental experience for transition metal complexes. 38 refs., 6 figs., 11 tabs.},
doi = {10.1021/ja00052a059},
url = {https://www.osti.gov/biblio/6567843}, journal = {Journal of the American Chemical Society; (United States)},
issn = {0002-7863},
number = ,
volume = 114:26,
place = {United States},
year = {Wed Dec 16 00:00:00 EST 1992},
month = {Wed Dec 16 00:00:00 EST 1992}
}