A Benchmark Ab Initio and DFT Study of the Structure and Binding of Methane in the σ-Alkane Complex CpRe(CO)2(CH4).


Ab initio molecular orbital theory and density functional theory (DFT) procedures have been used to study the binding of methane in CpRe(CO)2(CH4), the simplest σ-alkane complex in the experimentally widely studied CpRe(CO)2(alkane) family. We find the optimal Re···C, Re···H and C···H distances to be 2.60, 1.92, and 1.15 Å, respectively, on the composite… (More)
DOI: 10.1021/ct400013p


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