A Combined Theoretical−Experimental Study of the Inclusion of Niobocene Dichloride in Native and Permethylated β-Cyclodextrins
作者： Cláudia C. L. Pereira , Mariela Nolasco , Susana S. Braga , Filipe A. Almeida Paz , Paulo Ribeiro-Claro
DOI: 10.1021/OM7003749
关键词: Adduct 、 Crystallinity 、 Crystallography 、 Analytical chemistry 、 Niobocene dichloride 、 Molecular vibration 、 Thermogravimetric analysis 、 Monoclinic crystal system 、 Chemistry 、 Fourier transform infrared spectroscopy 、 Ab initio quantum chemistry methods
摘要: Inclusion complexes comprising niobocene dichloride, Cp2NbCl2, and either native β-cyclodextrin (β-CD) or permethylated β-CD (TRIMEB) were prepared with a host:guest molar ratio of 1:1. The adducts characterized in the solid state by powder X-ray diffraction (XRD), thermogravimetric analysis (TGA), 13C{1H} CP/MAS NMR, FTIR, FT Raman spectroscopies. Ab initio calculations performed order to elucidate possible inclusion geometries calculate vibrational frequencies for Cp2NbCl2 region 100−1800 cm-1. spectra indicated that neither hosts nor guest chemically modified upon complexation. Small wavenumber shifts C−H, C−C, metal−ligand modes attributed effect host−guest interaction. Powder XRD showed adduct was low crystallinity, while TRIMEB quite crystalline. pattern could be satisfactorily indexed monoclinic system space ...
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