Experimental and Theoretical Study of the Encapsulation of a Linear Oligo(ferrocenylsilane) Trimer with β-Cyclodextrin

✍ Scribed by José A. Fernandes; Sérgio Lima; Susana S. Braga; Martyn Pillinger; José E. Rodríguez-Borges; Paulo Ribeiro-Claro; José J. C. Teixeira-Dias; Isabel S. Gonçalves

• Publisher: John Wiley and Sons
• Year: 2005
• Tongue: English
• Weight: 180 KB
• Volume: 2005
• Category: Article
• ISSN: 1434-1948
• DOI: 10.1002/ejic.200500551

✦ Synopsis

Abstract

An inclusion compound comprising β‐cyclodextrin (β‐CD) and the trimetallic oligo(ferrocenylsilane) FcSiMe~2~[(η^5^‐C~5~H~4~)Fe(η^5^‐C~5~H~4~SiMe~2~)]Fc [Fc = (η^5^‐C~5~H~5~)Fe(η^5^‐C~5~H~4~)] has been prepared and characterised in the solid state by elemental analysis, powder X‐ray diffraction, thermogravimetric analysis and magic angle spinning NMR spectroscopy (^13^C, ^29^Si). The results are consistent with the formation of a 2:1 (host‐to‐guest) inclusion complex. Ab initio calculations were carried out in order to investigate the possible inclusion geometries. The best host–guest fit was obtained for a tilted geometry of the ferrocene fragment relative to the β‐CD axis ( = 29°) with a 140‐pm inclusion of the corresponding Fe centre below the plane of the rim. The structure of the organometallic trimer allows its inclusion interaction with a second β‐CD host, leading to the 2:1 stoichiometry. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)