Two-photon absorption-molecular structure investigation using a porphycene chromophore with potential in photodynamic therapy.
Two-photon absorption-molecular structure investigation using a porphycene chromophore with potential in photodynamic therapy.
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DOI：
10.1021/jp305063e
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发表时间：
2012-09
期刊：
影响因子：
--
通讯作者：
L. Bergendahl;M. Paterson
中科院分区：
文献类型：
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作者：
L. Bergendahl;M. Paterson
卟啉在双光子吸收（TPA）方面具有许多优越的性质，TPA是一种在光动力学治疗（PDT）领域具有潜在用途的技术。用线性和二次密度泛函响应理论计算研究了一系列2，7，12，17-取代卟啉单光子和双光子吸收光谱的结构-反应性关系.重点是确定给电子和吸电子取代基的光谱上的效果，这些取代基的共轭长度延长的结果，和金属卟啉络合物的形成的后果。特别是，我们已经研究了TPA的使用，以改善治疗光剂量的穿透深度，在吸收最大值相对于组织穿透的光学窗口的位置方面，以及对TPA横截面的影响。共轭的程度被证明是特别重要的增加TPA横截面，为吸电子和捐赠取代基，而在大环中心的金属的夹杂物被证明有利于吸收波长的组织渗透的考虑。
Porphycenes have been shown to exhibit many advantageous properties when it comes to the application of two-photon absorption (TPA), a technique with potential use in the area of photodynamic therapy (PDT). A computational study of structure-reactivity relationships in the one- and two-photon absorption spectra of a series of 2,7,12,17-substituted porphycenes has been carried out using linear and quadratic density functional response theory. The focus has been on determining the effect on the spectra of electron donating and withdrawing substituents, the outcome of extending the conjugation lengths to these substituents, and the consequence of formation of metallo-porphycene complexes. In particular, we have looked at the use of TPA in order to improve the penetration depth of the therapeutic light dose, in terms of the position of the absorption maximum with respect to the optical window of tissue penetration, as well as the effect on the TPA cross section. The extent of conjugation was shown to be particularly crucial for increasing the TPA cross section, for both the electron withdrawing and donating substituents, while the inclusion of a metal in the center of the macrocycle was shown to benefit the absorption wavelength in terms of tissue penetration considerations.