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

Journal Article · Wed Dec 16 00:00:00 EST 1992 · Journal of the American Chemical Society; (United States)

DOI:https://doi.org/10.1021/ja00052a059· OSTI ID:6567843

Siegbahn, P E.M.; Blomberg, M R.A. ^[1]

---

1. Univ. of Stockholm (Sweden)

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.

• OSTI ID: 6567843
• Journal Information: Journal of the American Chemical Society; (United States), Vol. 114:26; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

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