Abstract
The interaction of propane with Fe 4 was studied by means of the BPW91/6-311+G(d,p) method. The two modes Fe 4–C m H 2– (C t H 3) 2 ( I) and Fe 4–C t H 3–C m H 2-C t H 3 ( II) were found. Their spin state is high (2S = 14), and propane interacts with Fe 4 ( t and m are for the terminal and middle C atoms) throughout the formation of two weak C x H–Fe bonds in I ( x = m) and II ( x = t), which bear some resemblance with classical agostic bonds. The vibrational pattern of propane is perturbed significantly, and its dipole moment shows a big increase. Thus, Fe 4 is able to activate the propane molecule.
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