ИСТИНА

Benzophenone is a well-known photoinitiator of radical processes. Under UV irradiation it forms diradicals [1]. This property is used for photo-polymerization, surface formation and labeling [2-4]. Today fluorescence is found effective and implements new methodologies. At the same time, BOD-IPY's are some of the most popular fluorophores and are used for diverse ap-plications. To the best of our knowledge, only one research where BODIPY-phenylketones (BPK) photoactivity mentioned is published [5]. DFT and TDDFT calculations were held in ORCA 4.2.0 with PBE functional, ma-def2-SVP basis set without solvation. Density fitting, dispersion correction, and en-hanced integration grid were applied. In a first approximation, an assumption could be made that the propensity to the T1 formation directly correlates with the conditions of S0→S1 transition due to the intersystem crossing. The effi-ciency of photoactivation depends on the absorption intensity, so only the first dominant transition will be discussed. For benzophenone such is at 316 nm. It corresponds to the HOMO-1→LUMO excitation. Transitions for considered 1-, 2- and 3-benzoyl-8-methylBODIPY have complex nature and mainly con-tributed by HOMO-1→LUMO and HOMO→LUMO excitations. For present-ed BPK’s the excitation energy is in the range of 415-437 nm. Thus, BPK can be photoactivated by less energetic light than benzophenone does. In our fur-ther works, the synthesis and characterization of described compounds are planned as well as the design and more thorough computational study of other BPK’s. References: 1. Murale D.P. Proteome Sci., 2017, 15 2. Wang K. Mater. Chem. Phys., 2014, 143:1391-1395 3. Riga E.K. Polymers, 2017, 9:686-700 4. Wu Y. Chembiochem., 2016, 17:689-692 5. Murale D.P. ChemComm., 2015, 51:6643-6646