Lanzo Ida, Quartarolo Angelo D, Russo Nino, Sicilia Emilia
Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MURST, Universita' della Calabria, I-87030, Arcavacata di Rende, (CS), Italy.
Photochem Photobiol Sci. 2009 Mar;8(3):386-90. doi: 10.1039/b817718j. Epub 2009 Jan 16.
Density functional theory (DFT) and its time-dependent approach (TDDFT) in conjunction with the PBE0 exchange-correlation functional have been employed to characterize the structural and electronic properties of a new synthesized homologue of a triphyrin, in which a pyrrole ring has been substituted with a pyridine moiety, and its boron complex. Absorption spectra have been computed for different isomers of the free compound as well as for the corresponding boron containing system. The solvent effects have been evaluated through the polarizable continuum model (PCM). Triplet energies have been computed in order to verify whether these systems should be proposed as photosensitizers in photodynamic therapy. Results show that the employed tool is able to correctly reproduce the absorption spectra and to contribute to better assign the electronic transitions explaining their origin and that the examined boron complex has a triplet energy that, in principle, can activate the singlet O(2) reactive species.
密度泛函理论（DFT）及其含时方法（TDDFT）结合PBE0交换相关泛函已被用于表征一种新合成的三卟啉同系物及其硼配合物的结构和电子性质，该三卟啉同系物中一个吡咯环被吡啶部分取代。已计算了游离化合物不同异构体以及相应含硼体系的吸收光谱。通过极化连续介质模型（PCM）评估了溶剂效应。计算了三线态能量以验证这些体系是否可作为光动力疗法中的光敏剂。结果表明，所采用的工具能够正确再现吸收光谱，并有助于更好地确定电子跃迁，解释其起源，且所研究的硼配合物具有的三线态能量原则上可激活单线态氧（O₂）活性物种。
