Details

Autor(en) / Beteiligte

• Cobar, Erika A.
• Khaliullin, Rustam Z.
• Bergman, Robert G.
• Head-Gordon, Martin

Titel

Theoretical study of the rhenium–alkane interaction in transition metal–alkane σ-complexes

Ist Teil von

• Proceedings of the National Academy of Sciences - PNAS, 2007-04, Vol.104 (17), p.6963-6968

Ort / Verlag

United States: National Acad Sciences

Erscheinungsjahr

2007

Quelle

Free E-Journal (出版社公開部分のみ）

Beschreibungen/Notizen

• Metal–alkane binding energies have been calculated for [CpRe(CO) 2 ](alkane) and [(CO) 2 M(C 5 H 4 )C C(C 5 H 4 )M(CO) 2 ](alkane), where M = Re or Mn. Calculated binding energies were found to increase with the number of metal–alkane interaction sites. In all cases examined, the manganese–alkane binding energies were predicted to be significantly lower than those for the analogous rhenium–alkane complexes. The metal (Mn or Re)–alkane interaction was predicted to be primarily one of charge transfer, both from the alkane to the metal complex (70–80% of total charge transfer) and from the metal complex to the alkane (20–30% of the total charge transfer). binding energy C–H activation DFT calculations manganese