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has been cited by the following article:

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

  AUTHORS: Saheed A. Popoola, Abdulaziz A. Al-Saadi

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

  JOURNAL NAME: Journal of Applied Mathematics and Physics, Vol.3 No.2, January 30, 2015

  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 D2h 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 D2h 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.