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.