New chloro and triphenylsiloxy derivatives of dioxomolybdenum(VI) chelated with pyrazolylpyridine ligands: Catalytic applications in olefin epoxidation Abstract Dioxomolybdenum(VI) complexes of general formula [MoO2X2L2] (X=Cl, OSiPh3; L-2 =2-(1-butyl-3-pyrazolyl)pyridine, ethyl [3-(2-pyridyl)-1-pyrazolyl]acetate) were prepared and characterised by H-1 NMR, IR and Raman spectroscopy. The assignment of the vibrational spectra was supported by ab initio calculations. A single crystal…

Vibrational study on the local structure of post-synthetic and hybrid mesoporous materials: are there fundamental distinctions? Abstract Organic-inorganic mesoporous materials of the MCM-41 type are important materials that can be prepared by either post-synthesis or one-pot synthesis procedures. A complete control of the characteristics at a local level is of the utmost importance in view…

Synthesis and catalytic properties in olefin epoxidation of chiral oxazoline dioxomolybdenum(VI) complexes. Abstract Dioxomolybdenum(VI) complexes with the general formula [MoO2X2(N,N)] (X = Cl, OSiPh3) containing a chiral bidentate oxazoline ligand (N,N = 2,2′-bis[(4S)-4-benzyl-2-oxazoline]) have been prepared and characterised by 1H NMR, IR spectroscopy and thermogravimetric analysis. The bis(chloro) complex was heterogenised in the ordered mesoporous…

Development of novel brush-type chiral stationary phases based on terpenoid selectors: HPLC evaluation and theoretical investigation of enantioselective binding interactions. Abstract The terpenoid chiral selectors dehydroabietic acid, 12,14-dinitrodehydroabietic acid and friedelin have been covalently linked to silica gel yielding three chiral stationary phases CSP 1, CSP 2 and CSP 3, respectively. The enantiodiscriminating capability of…

Computationally-Assisted Approach to the Vibrational Spectra of Molecular Crystals: Study of Hydrogen-bonding and Pseudo-Polymorphism. Abstract A new computationally-assisted methodology (PiMM), which accounts for the effects of intermolecular interactions in the crystal, is applied to the complete assignment of the Raman and infrared vibrational spectra of room temperature forms of crystalline caffeine, theobromine, and theophylline. The…