Abstract
Density functional calculations of binary and ternary propane complexes with aluminum and cobalt(II) chlorides were carried out. Interaction of metal chloride complexes with the methylene and methyl groups of propane is coupled with strong polarization of C-H bonds. The direction of polarization is opposite to that observed under interaction with the typical Lewis acids including aluminum halides. In the interaction of bimetallic (transition metal/aluminum) complexes with saturated C-H bonds, the key role is played by the transition metal ion rather than the stronger Lewis center (Al). The negative atomic charge on carbon increases, which may facilitate the formation of metal-alkyl compounds with a carbanion-type organic radical.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 660–666, April, 2009.
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Shilina, M.I., Smirnov, V.V. & Bakharev, R.V. Interaction of aluminum and cobalt chlorides and their complexes with propane: A quantum chemical study. Russ Chem Bull 58, 675–681 (2009). https://doi.org/10.1007/s11172-009-0078-3
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DOI: https://doi.org/10.1007/s11172-009-0078-3