Experimental and theoretical studyof the interaction of molybdenocene dichloride (Cp2MoCl2) with β-cyclodextrin Abstract A crystalline 1:1 inclusion complex was isolated from the reaction of β-cyclodextrin (β-CD) with aqueous Cp2MoCl2. The existence of a true inclusion complex in the solid-state was confirmed by a combination of powder X-ray diffraction (XRD), thermogravimetric analysis (TGA), FTIR and Raman…
Evidence of C-H…O hydrogen bonds in liquid 4-ethoxybenzaldehyde from NMR and vibrational spectroscopies. Abstract Raman, FTIR, and NMR (both 13C and 17O) spectroscopies are used in a complementary way in order to study the occurrence of C−H···O intermolecular hydrogen bonds in liquid 4-ethoxybenzaldehyde (4EtOB). Additional information concerning the structure of the possible dimers is obtained…
Interactions of cationic and neutral molybdenum complexes with β-cyclodextrin host molecules Abstract The inclusion compounds formed between β-cyclodextrin (β-CD) and the tetrafluoroborate salts [Cp‘Mo(η4-C6H8)(CO)2][BF4] and the neutral derivatives Cp‘Mo(η3-C6H7)(CO)2 [Cp‘ = Cp (η5-C5H5), Ind (η5-C9H7)] were studied by means of elemental analysis, FTIR spectroscopy, thermogravimetric analysis (TGA), powder X-ray diffraction (XRD), and magic-angle spinning (MAS)…
Selection of substituted benzaldehyde conformers by the cyclodextrin inclusion process: a Raman spectroscopic study Abstract Raman spectra of benzaldehyde (B), 4-Methoxybenzaldehyde (4MeOB), 3-methoxybenzaldehyde (3MeOB), 3-methylbenzaldehyde (3MB) and 3-chlorobenzaldehyde (3CB) included in α-, β- and γ-cyclodextrins (α-, β- and γCD) were recorded. The effects of the inclusion process on the conformational isomerism and on the hydrogen…
Conformational study of α,2-dimethylstyrene: Raman and FT-IR spectra, and ab initio calculations Abstract Vibrational spectra (Raman and FT-IR) of liquid phase and ab initio SCF MO calculations at the B3LYP/6-31G* level are reported for α,2-dimethylstyrene. The calculations predict two minima with different orientations of the CC double bond relative to the 2-methyl group, but only…
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