Synthesis and characterization of p-benzophenoneoxycarbonylphenyl acrylate by means of experimental measurements and theoretical approaches, and bulk melt polymerization

This multidisciplinary study deals with not only the synthesis of p-benzophenoneoxycarbonylphenyl acrylate (BPOCPA) in the xylene solvent and production of Poly(BPOCPA) by bulk melt polymerization and solution methods but also the characterization of BPOCPA experimentally (by DCS, UV, IR, 1H NMR and PL) and theoretically (with DFT method, B3LYP) method for the first time. The FTIR and 1H NMR measurement results verify that the synthesis of the BPOCPA is performed in the yield of 57 wt% without any impurities. Moreover, DSC melting point belonging to the monomer is found to be about 131.1 °C when the C and H contents are noted to be 71.397% and 3.554%, respectively. As for the UV-vis spectrometer findings, the absorption wavelength λmax is observed at 344 nm due to the effective π-π* conjugated segments in the title compound. The optical band gap energy is observed to be about 3.22 eV, confirming the presence of the strong electronic donating groups in the monomer. Furthermore, PL spectrum shows that the compound exhibits strong fluorescence centered at 464.4 nm with a large Stokes shift of 120.4 nm. Moreover, the theoretical calculation results indicate that the structure is quite stable but obtains high electronic donor ability for the electrophilic attack (intermolecular interactions), favored by the experimental findings of UV-vis and PL measurements. Theoretical electronic absorption spectra values are also discussed clearly.