De Simone Bruna Clara, Mazzone Gloria, Russo Nino, Sicilia Emilia, Toscano Marirosa
Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, 87036 Rende (CS), Italy.
Phys Chem Chem Phys. 2018 Jan 24;20(4):2656-2661. doi: 10.1039/c7cp06763a.
Bis(borondifluoride)-8-imidazodipyrromethene (BOIMPY) based molecules show interesting photophysical properties. We have undertaken a computational study at DFT and TDDFT levels of theory with the aim of verifying if the non-fluorescent BOIMPYs meet those properties necessary to be proposed as potential photosensitizers for photodynamic therapy (PDT). In particular, we have computed the absorption wavelengths, the singlet-triplet energy gaps and the spin-orbit matrix elements. The effect of halogen atom substitution (Br, I), in different amounts and positions in the BOIMPY skeleton, on the photophysical properties, has been elucidated. Some possible pathways for the population of the lowest triplet state have been examined and rationalized on the basis of Kasha rules. The results indicate that many of the studied systems can be indicated as potential photosensitizers for photodynamic therapy.
基于双（二氟化硼）-8-咪唑二吡咯亚甲基（BOIMPY）的分子展现出有趣的光物理性质。我们在密度泛函理论（DFT）和含时密度泛函理论（TDDFT）水平上进行了一项计算研究，目的是验证非荧光性的BOIMPY是否具备作为光动力疗法（PDT）潜在光敏剂所需的那些性质。具体而言，我们计算了吸收波长、单重态-三重态能隙以及自旋-轨道矩阵元。阐明了在BOIMPY骨架中不同数量和位置的卤素原子取代（Br、I）对光物理性质的影响。基于卡沙规则研究并合理解释了一些使最低三重态布居的可能途径。结果表明，许多所研究的体系可被视为光动力疗法的潜在光敏剂。
