维替泊芬-C60复合物吸收光谱的理论计算

Thoretical calculation on the optical absorption properties of verteporfin-fullernene dyads

基于密度泛函(DFT)及含时密度泛函理论(TD-DFT),对临床光敏剂维替泊芬及其与C_(60)的3个复合物Ver-C_(60)(1)、Ver-C_(60)(2)和Ver-C_(60)(3)的基态和激发态性质进行了计算。计算结果发现,由于结合位点不同,C_(60)与维替泊芬相互作用的结合能和电荷转移程度也不同。C_(60)诱导复合物的轨道能级间隔降低,Ver-C_(60)(1)的最大吸收峰达到了961.69nm的近红外区,最强的吸收强度达到105。

Based on density functional theory(DFT)and time dependent theory(TD-DFT),the ground state and the excited state properties of the clinical photosensitizer(verteporfin and Verteporfin-C6Odyads,Ver-C6O(1),Ver_CM(2)and Ver-C6O(3))have been calculated.From the results,it can be found that the different binding sites between C6Oand verteporfin induce the different binding energy.The C6Ocan reduce the low occu-pied orbital energies and the low frontier orbital energy gaps?and the maximum absorption peak of the Ver-Co(1)reaches near infrared961.69nm.