Spectroscopic Evaluation of the Molecular Structures of di-μ-Chlorobis(1,5-Cyclooctadiene) Iridium (I) and Rhodium (I) Complexes

Saheed A. Popoola, Abdulaziz A. Al-Saadi^*

Chemistry Department, King Fahd University of Petroleum and Minerals, Dhahran, KSA.

DOI: 10.4236/jamp.2015.32021                

Abstract

Vibrational and H-NMR spectroscopic studies on di-μ-chlorobis(1,5-cyclooctadiene) of iridium(I) and rhodium (I) complexes have been carried out. In addition, the two D_2h and D₂ structures for both complexes have been fully optimized. It was expected from the single-molecule vapor-phase density functional theory (DFT) calculation that the D₂ structure is more stable by 5 - 6 kcal/mol. While spectroscopic analysis study confirms that in the solid phase, the two complexes retain the higher D_2h symmetry. The vibrational wavenumbers of certain modes associated to free 1,5-cyc- looctadiene were observed to be shifted to lower values upon coordination with rhodium or iridium metals. It was also found theoretically that the metal-olefin interaction is slightly more pronounced for iridium metal. 

Keywords

1, 5-Cyclooctadiene, DFT Calculations, Iridium and Rhodium Binuclear Complexes, Infrared and Raman Spectra

Conflicts of Interest

The authors declare no conflicts of interest.

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