Experimental and theoretical study of the interaction of molybdenocene dichloride (Cp2MOCl2) with beta-cyclodextrin

A crystalline 1:1 inclusion complex was isolated from the reaction of beta -cyclodextrin (beta -CD) with aqueous Cp2MoCl2. The existence of a true inc lusion complex in the solid-state was confirmed by a combination of powder X-ray diffraction (XRD), thermogravimetric analysis (TGA), FTIR and Raman s pectroscopy, and magic-angle spinning (MAS) C-13 NMR spectroscopy. Ab initi o calculations were carried out to generate the possible inclusion geometri es and calculate the vibrational frequencies for Cp2MoCl2 in the 100-400 cm (-1) region. The best organometallic-beta -CD interaction geometry was foun d to be one with one Cp ligand inside the host cavity. The vibrational spec tra support the existence of this structure and in addition confirm that th e organometallic is included with the Mo-Cl bond intact. (C) 2001 Elsevier Science B.V. All rights reserved.