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

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http://www.scirp.org/journal/PaperInformation.aspx?PaperID=53660#.VM8m6CzQrzE

Author(s)  
Saheed A. Popoola, Abdulaziz A. Al-Saadi*

Affiliation(s)
Chemistry Department, King Fahd University of Petroleum and Minerals, Dhahran, KSA.

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.

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

Cite this paper
Popoola, S. and Al-Saadi, A. (2015) Spectroscopic Evaluation of the Molecular Structures of di-μ-Chlorobis(1,5-Cyclooctadiene) Iridium (I) and Rhodium (I) Complexes. Journal of Applied Mathematics and Physics, 3, 140-144. doi: 10.4236/jamp.2015.32021.

References
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