Spectroscopic Evaluation of the Molecular Structures of di-μ-Chlorobis(1,5-Cyclooctadiene) Iridium (I) and Rhodium (I) Complexes
Read full paper at: 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 D 2h and D 2 structures for both complexes have been fully optimized. It was expected from the single-molecule vapor-phase density functional theory (DFT) calculation that the D 2 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 met...