Unexpected reactivity of trifluoromethylated olefins with indole: a mechanistic investigation

Several trifluoromethylated compounds were reacted with indole sodium salt, leading to monofluorinated compounds. The unexpected products formation was rationalized by DFT calculations.     

Hydroindene-derived chiral synthons from carotol and their cytotoxicity

Ten enantiomerically pure hydroindene-derived compounds obtained by the transformation of (+)-carotol, the main constituent of carrot seed essential oil, were examined for their ability to inhibit the growth of myeloid leukaemia (HL-60) cancer cell lines. All compounds showed significant activity, which was comparable to the most active volatile organic compounds, such as trans–trans-farnesol, citral and nerolidol. Based on the bioactivity and molecular modelling, a 3D QSAR pharmacophore model was generated.     

Synthesis and structural study of ethylmethylsilanediol by quantum chemical calculations and IR and Raman spectroscopies

The intrinsic instability of small alkylsilanediols and their propensity toward self-condensation have been the main determiners of the scarce number of experimental works dealing with their synthesis and vibrational characterization. This is the case of the title compound, ethylmethylsilanediol (EMSD), which preparation and purification is, to the best of our knowledge, firstly reported in the present work. Hence, we also report the first records of the IR and Raman spectra of the molecule that have been thoroughly analyzed and completely assigned with the support of DFT calculations. Further, as a previous step of the vibrational assignment, we accomplished a thorough conformational analysis that allowed indentifying five conformations that represent minima on the potential energy surface (PES) of the molecule, depending on the different arrangement that both, the alkyl side chain and the –OH groups, can adopt. Finally, natural bond orbital (NBO) calculations were implemented to justify the stability order and the calculated geometries for the set of conformers in terms of the stabilization derived from the anomeric effect.     

Study of the gas-phase parameters affecting the silicon-oxide film deposition induced by an ArF laser

A study of the gas-phase parameters involved in ArF laser induced chemical vapour deposition of silicon-oxide thin films is presented. A complete set of experiments has been performed showing the influence of the concentration of the precursor gases, N₂O and SiH₄, and their influence on total and partial pressures on film growth and properties. In this paper we demonstrate the ability of this LCVD method to deposit silicon oxide films of different compositions and densities by appropriate control of gas composition and total pressure. Moreover, a material specific calibration plot comprising data obtained using different preparation techniques is presented, allowing determination of the stoichiometry of SiO _x films by using FTIR spectroscopy independently of the deposition method. For the range of processing conditions examined, the experimental results suggest that chemical processes governing deposition take place mainly in the gas phase.