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…
ECP-ab initio calculations on main group heptoxides and large silicate systems. Abstract The ab initio molecular structures for several main group heptoxides are calculated using effective core potentials at the HF and DFT (B3LYP) levels. Particular attention is given to the X–O–X bond angle, as this structural parameter is a key feature for the study…
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