RESUMO
Spectral luminescence, kinetic and energetic properties of hexachlorosubphthalocyaninatoboron(III) chloride and its azaanalogue containing fused pyrazine fragments instead of benzene rings were studied at 298 and 77 K. Weak phosphorescence of complexes was detected and characterized in near-infrared region of spectrum, its parameters depend substantially on the presence of methyl iodide due to its external effect of heavy atom in solutions. Quantum yields of photosensitized formation of singlet oxygen were determined by the relative luminescence method.
RESUMO
Vibrational states of the newly synthesized molecule N'-(Adamantan-2-ylidene)thiophene-2-carbohydrazide, a potential antibacterial agent, are examined experimentally for the crystalline phase and analyzed based on quantum chemical modelling of the solitary molecule and of the dimer, and assignment of the observed vibrational frequencies is proposed. Modelling of the title molecule dimer is found to describe better the experimentally observed vibration frequencies for the crystalline phase than calculations performed for a solitary molecule. Contributions from adamantane and thiophene parts within the molecule are identified. Additionally, multiple hydrogen bonds have been revealed both experimentally and computationally, inherent in the crystalline phase contrary to a solitary molecule. The spectroscopic findings correlate with the calculated interatomic distances which were found to change in the dimer versus a single molecule and to correspond better to the X-ray analysis data of the title compound in the crystalline phase.
