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Three new fluorinated bis(pyrazoles), namely: 1,4-bis(1H-pyrazol-4-ylethynyl)-2-fluorobenzene (H2BPEFB), 1,4-bis(1H-pyrazol-4-ylethynyl)-2,3-difluorobenzene (H2BPEF2B) and 1,4-bis(1H-pyrazol-4-ylethynyl)-tetrafluorobenzene (H2BPEF4B) have been synthesized taking advantage of Sonogashira coupling reactions, and characterized as per their crystal and molecular structure, spectroscopic and dielectric properties, and hydrophobicity. In the crystal structure, the three molecules, whose deviation from planarity increases at increasing the fluorination degree, interact by means of hydrogen bonds, forming 2D supramolecular layers. The absorption and fluorescence emission properties are only slightly affected by the fluorination degree in both solid state and solution. Furthermore, the spectral line-shapes are weakly dependent on the environment when dissolved in a number of solvents of different polarity and hydrogen-bonding affinity. On the other hand, the dielectric constant monotonically increases at increasing the number of fluorine atoms. In silico molecular modeling with the time-resolved density functional theory has offered a valuable mean to rationalize the above behaviors and has shed some light on the ligands affinity towards representative gases - H2O and CO2 - and organic solvents – toluene.

new journal of chemistry

Synthesis, crystal structure, and optical properties of fluorinated poly(pyrazole) ligands and<i>in silico</i>assessment of their affinity for volatile organic compounds

Synthesis, crystal structure, and optical properties of fluorinated poly(pyrazole) ligands andin silicoassessment of their affinity for volatile organic compounds