Spectroscopic studies of europium(III) and gadolinium(III) tris-beta-diketonate complexes with diazabutadiene ligands. Abstract Adducts of the type Ln(NTA)(3)L-. [Ln = Eu, Gd; NTA = 1-(2-naphthoyl)-3,3,3-trifluoroacetonate; L = 1,4-diaza-1,3-butadiene RN=CHCH=NR (R = p-tolyl, o-tolyl)] were prepared by treatment of Ln(NTA)(3)(.)2H(2)O with one equivalent of the chelating N-N ligand. The mixed ligand complexes were characterised by elemental analysis,…

Towards the understanding of the spectroscopic behaviour of the C-H oscillator in C-H···O hydrogen bonds: the effect of solvent polarity Abstract The effect of solvent polarity versus specific C–H⋯O contacts on the vibrational νC–H mode is studied using CHCl3 as a model system. Ab initio SCI–PCM calculations show that the overall shift of the νC–H…

Coordination properties of 2-aminocyclopentene-1-dithiocarboxilic acid to transition metal ions as studied by ab initio calculations Abstract The question of the (N,S) vs. (S,S) coordination mode on M · (ACDA)2 complexes (ACDA=2-aminocyclopentene-1-dithiocarboxylic acid, M=Ni2+, Pd2+, Pt2+) was assessed through an extensive ab initio study, using the hybrid B3LYP density functional approach. The (S,S) coordination was found…

C—H···O hydrogen bonds in liquid cyclohexanone revealed by the νCO splitting and the νC–H blue shift Abstract The presence of C-H… O hydrogen bonds in liquid cyclohexanone is concluded from a combined theoretical and vibrational spectroscopic study. The two bands present in the nuC=O region, clearly observed in the Raman spectrum, are assigned to ‘free’…

Interactions of omeprazole and precursors with b-cyclodextrin host molecules Abstract β-Cyclodextrin (β-CD) was mixed with omeprazoleand some of its precursors in aqueous or water/ethanol solutions, and theresulting crystalline products have been characterized by elemental analysis,thermogravimetry, powder X-ray diffraction (XRD), FTIR and 13C CP MAS NMRspectroscopy. In the case of2-chloromethyl-4-methoxy-3,5-dimethylpyridine…HCl, itwas found that the solid product…