Search

The methoxy analogue of a trans -stilbene compound - 2,3,3',4'-tetramethoxy- trans -stilbene - was selected to characterize its crystallographic structure, intermolecular interactions and molecular dynamics. The sample was studied using single-crystal X-ray diffraction (XRD), infrared spectroscopy (FT-IR), liquid and solid-state 1 H and 13 C nuclear magnetic resonance (NMR) and quasielastic neutron scattering (QENS). The compound crystallized in the orthorhombic Pbca space group. The experimental methods were supported by theoretical calculations, density functional theory (plane-wave DFT) and molecular dynamics simulations (MD) methods. Combining several experimental and simulation techniques allowed the detailed analysis of molecular reorientations and provided a consistent picture of the molecular dynamics. The internal molecular mobility of the studied compound can be associated with the reorientational dynamics of four methyl groups. Interestingly, a large diversity of the energy barriers was observed - one methyl group reoriented across low activation barriers (∼3 kJ mol -1 ), while three methyl groups exhibited a high activation energy (10-14 kJ mol -1 ) and they are characterised by very different correlation times differing by almost two orders of magnitude at room temperature. The intramolecular interactions mainly influence the activation barriers.

Newly developed tetra- and octasubstituted methimazole-phthalocyanine conjugates as potential photosensitizers have been obtained. Synthesized intermediates and final products were characterized by the MALD-TOF technique and various NMR techniques, including 2D methods. Single-crystal X-ray diffraction was used to determine the crystal structures of dinitriles. The studied phthalocyanines revealed two typical absorption bands-the Soret band and the Q band. The most intense fluorescence was observed for octasubstituted magnesium(II) phthalocyanine in DMF (Φ FL = 0.022). The best singlet oxygen generators were octasubstituted magnesium(II) and zinc(II) phthalocyanines (Φ ∆ 0.56 and 0.81, respectively). The studied compounds presented quantum yields of photodegradation at the level between 10 -5 and 10 -6 . Due to their low solubility in a water environment, the liposomal formulations were prepared. Within the studied group, octasubstituted zinc(II) phthalocyanine at the concentration of 100 µM activated with red light showed the highest antibacterial activity against S. aureus equal to a 5.68 log reduction of bacterial growth.