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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Effects of position (α or β) and linker heteroatom (O or S) of substituent on the photophysicochemical behavior of poly(oxyethylene) substituted ZnPcs and assessment of J-aggregation or protonation using TD-DFT computations
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Effects of position (α or β) and linker heteroatom (O or S) of substituent on the photophysicochemical behavior of poly(oxyethylene) substituted ZnPcs and assessment of J-aggregation or protonation using TD-DFT computations

机译：取代基的位置（α或β）和连接基杂原子（O或S）对聚氧乙烯取代的ZnPcs的光物理化学行为的影响以及使用TD-DFT计算评估J聚集或质子化

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摘要

A series of zinc phthalocyanines (ZnPcs) tetra-substituted with 1,3-di[2-(2-ethoxyethoxy)ethoxy]-2-propanol (1a) or 1,3-di[2-(2-ethoxyethoxy) ethoxy]-2-propanethiol (1b) at peripheral (β) (6a-b) and non-peripheral (α) (7a-b) positions have been synthesized and characterized. The spectroscopic, photophysical (fluorescence quantum yields and lifetimes) and photochemical (singlet oxygen generation and photodegradation) properties of these newly synthesized phthalocyanines have been investigated in DMSO. The effects of the position of the substituents on the phthalocyanine skeleton and the nature of the linker heteroatom on their spectroscopic, photophysical and photochemical properties have been determined. The quenching behavior of the zinc phthalocyanines by 1,4-benzoquinone has been studied in DMSO. All of the zinc(ii) Pc complexes (6a-b and 7a-b) showed similar electronic absorption spectra in various solvents (chloroform, dichloromethane, DMF, DMSO, THF and toluene). However, complex 7a gave an extra red-shifted band at 742 nm in chloroform and dichloromethane. DFT and TD-DFT computations were performed on the model structures (8a-d, p-8a-d and 9a-d) to find out the cause of the extra red-shifted Q band (J-type aggregation or protonation of the Pc ring). The computational results showed that monoprotonation of a meso nitrogen atom leads to the formation of this extra band. Photophysical and photochemical measurements indicated that these newly synthesized ZnPc derivatives are promising candidates for use as photosensitizers in the application of PDT.
机译：一系列被1,3-二[2-（2-乙氧基乙氧基）乙氧基] -2-丙醇（1a）或1,3-二[2-（2-乙氧基乙氧基）乙氧基]四取代的锌酞菁（ZnPcs）合成并表征了外围（β）（6a-b）和非外围（α）（7a-b）位置上的-2-丙硫醇（1b）。这些新合成的酞菁的光谱，光物理（荧光量子产率和寿命）和光化学（单氧生成和光降解）特性已在DMSO中进行了研究。已经确定了取代基在酞菁骨架上的位置的影响以及接头杂原子的性质对其光谱，光物理和光化学性质的影响。在DMSO中研究了1,4-苯醌对酞菁锌的淬灭行为。所有锌（ii）Pc配合物（6a-b和7a-b）在各种溶剂（氯仿，二氯甲烷，DMF，DMSO，THF和甲苯）中均显示出相似的电子吸收光谱。但是，在氯仿和二氯甲烷中，配合物7a在742 nm处产生了额外的红移带。对模型结构（8a-d，p-8a-d和9a-d）进行了DFT和TD-DFT计算，以找出引起额外红移Q波段的原因（J型聚集或Pc的质子化）环）。计算结果表明，内消旋氮原子的单质子化导致该额外带的形成。光物理和光化学测量表明，这些新合成的ZnPc衍生物有望用作PDT应用中的光敏剂。

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