Articles

Exploring C H•••O hydrogen bonds in dihydrocoumarin from combined vibrational spectrocopy and DFT calculations Abstract The complete vibrational spectra assignment of dihydrocoumarin is performed through a combined vibrational spectroscopy and DFT calculations approach. To provide effective information, vibrational analysis was also performed for α-pyrone and coumarin related systems. The presence of extra components in the…

On the effects of Gaussian program version and SCRF defining parameters: isopropylamine as a case study. Abstract The present study reports a performance evaluation of the new Gaussian program version G09 relatively to the previous one in what concerns the SCRF formalism. The potential improvements achieved by changing program version and other SCRF defining parameters…

Solid-state vibrational spectroscopic investigation of cocrystals and salt of indomethacin. Abstract Knowledge and control of the solid forms of active pharmaceutical ingredients are important aspects of drug development in the pharmaceutical industry. In this paper, the process of the molecular self-assembly of saccharin cocrystals and the 2-amino-5-methylpyridine salt of indomethacin, in terms of the hydrogen…

Structural Studies and Cytotoxicity of Trimethyl(ferrocenylmethyl) ammonium Iodide Encapsulated in β-Cyclodextrin Abstract Inclusion complexes that comprise β-cyclodextrin (β-CD) and trimethyl(ferrocenylmethyl)ammonium iodide (1) have been prepared by codissolution of the host and guest in ethanol/water, accompanied by either conventional heating at 40 °C for 26 h (to give 2) or microwave-assisted heating for 30 min (to…

1,3,5-Tris(bromomethyl)benzene Abstract The asymmetric unit of the title compound, C9H9Br3, is composed of a single molecule. Two bromo substituents are located on one side of the plane of the aromatic ring and the third is on the opposite side, with the molecular unit exhibiting an approximate noncrystallographic Cs point group. The crystal structure is rich…