Inclusion complex formation of diferrocenyldimethylsilane with beta-cyclodextrin
authors Fernandes, JA; Lima, S; Braga, SS; Ribeiro-Claro, P; Rodriguez-Borges, JE; Teixeira, C; Pillinger, M; Teixeira-Dias, JJC; Goncalves, IS
nationality International
journal JOURNAL OF ORGANOMETALLIC CHEMISTRY
author keywords beta-cyclodextrin; inclusion compounds; host-guest systems; oligo(ferrocenes); ferrocene; ab initio calculations
keywords POLY(FERROCENYLSILANE) HIGH POLYMERS; RING-OPENING POLYMERIZATION; TRANSITION-METAL COMPLEXES; HALF-SANDWICH COMPLEXES; C-13 CHEMICAL-SHIFTS; MOLECULAR-MECHANICS; GAMMA-CYCLODEXTRIN; ALPHA-CYCLODEXTRIN; SOLID-STATE; CRYSTAL-STRUCTURE
abstract An inclusion compound comprising P-cyclodextrin (P-CD) and diferrocenyldimethylsilane, Fc-SiMe2-Fc [Fc = (eta(5)-C5H5)Fe(eta(5)- C5H4)], has been prepared and characterized in the solid state by powder X-ray diffraction (XRD), thermogravimetric analysis (TGA) and magic angle spinning (MAS) NMR spectroscopy (C-13, Si-29). Elemental analysis indicated that the host:guest molar ratio in the product was approximately 1.5. Ab initio calculations in vacuo were carried out in order to investigate the possible inclusion modes. The first structure, designated form 2a, was determined assuming a barrel-type conformation, with parallel head-to-head cyclodextrins. A second V-shaped complex (2b) was also found by allowing variation of the angle between the cyclodextrins. Form 2a was assumed to be the best approximation to the real structure, since this geometrical arrangement favors the formation of a channel-type packing motif. (c) 2005 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE SA
issn 0022-328X
year published 2005
volume 690
issue 21-22
beginning page 4801
ending page 4808
digital object identifier (doi) 10.1016/j.jorganchem.2005.07.073
web of science category Chemistry, Inorganic & Nuclear; Chemistry, Organic
subject category Chemistry
unique article identifier WOS:000233063200032
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