Dipartimento di Ingegneria Informatica, Modellistica, Elettronica e Sistemistica, Università della Calabria, I-87036 Arcavacata di Rende, Italy.
Phys Chem Chem Phys. 2015 Sep 28;17(36):23595-601. doi: 10.1039/c5cp03833b.
Absorption electronic spectra, singlet-triplet energy gaps and spin-orbit matrix elements have been computed at DFT and TDDFT levels of theory for a series of substituted Zn(ii)-phthalocyanines (ZnPcs), recently proposed as potential photosensitizers in photodynamic therapy (PDT). Their photophysical properties have been rationalized in the light of the substitution pattern which includes the position, the donor or withdrawing nature, and the relative donating force of peripheral and non-peripheral ligands. Moreover, the effects of heavy substituents on these properties have been investigated by introducing a different number of iodine atoms on the phthalocyanine macrocycle. The results show that the substitution pattern significantly affects the absorption spectra, but just slightly modifies the ΔES-T values. The presence of heavy atoms produces a significant effect on the photophysical properties of the investigated compounds enhancing the spin-orbit coupling (SOC) values.
吸收电子光谱、单重态-三重态能隙和自旋轨道矩阵元已在 DFT 和 TDDFT 理论水平上为一系列取代的 Zn(ii)-酞菁（ZnPcs）计算，这些化合物最近被提议作为光动力疗法（PDT）中的潜在光敏剂。根据取代模式，包括位置、供体或吸电子性质以及外围和非外围配体的相对供电子力，对它们的光物理性质进行了合理化。此外，通过在酞菁大环上引入不同数量的碘原子，研究了重取代基对这些性质的影响。结果表明，取代模式显著影响吸收光谱，但仅略微改变 ΔES-T 值。重原子的存在对所研究化合物的光物理性质产生重大影响，增强了自旋轨道耦合（SOC）值。
