Saheed A. Popoola, A. Al‐Saadi
Sep 1, 2016
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Influential Citations
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Journal
Vibrational Spectroscopy
Abstract
Abstracts The complexes of di-μ-chlorobis(1,5-cyclooctadiene) of rhodium(I); [Rh(μ-Cl)(COD)] 2 and iridium(I); [Ir(μ-Cl)(COD)] 2 have shown prominent activities in a number of catalytic reactions. In the solid packing form these two complexes were shown to adopt D 2h and C 2v symmetries for iridium and rhodium, respectively. In this work vibrational spectroscopic techniques assisted with density functional theory (DFT) calculations have been employed to assess the metal-olefin interaction and to provide thorough assignments of the infrared and Raman spectra for both complexes. The wavenumber shifts associated with the CH 2 bending modes have been established as a potential tool to access the σ and π components in the metal-olefin interaction for the two complexes. Examination of the catalytic activity based on calculated reactivity parameters, natural bond orbital (NBO) analysis and coordination energy was also carried out.