School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, China.
J Phys Chem A. 2009 Sep 17;113(37):10119-24. doi: 10.1021/jp905412y.
According to the concepts of attribute axis and attribute coordinate system, porphine and 11 kinds of bridge carbon substituted porphyrins as donors and 9 common acceptors A-I have been designed and calculated at the density functional B3LYP level. The substituent effects on the molecular orbital energy levels of the porphyrin derivatives have been discussed and promising donor-acceptor combinations are screened. Several novel zinc metalloporphyrins selected were then calculated by means of the DFT/TDDFT method in THF solvent. The electronic and spectroscopic properties of ZnTPP and the selected novel zinc porphyrin complexes have been investigated as solar cell sensitizers. The results show that the candidates selected are very promising to provide good performances as sensitizers, in which ZnTPPG is promising to challenge the current photo-electric conversion efficiency record 7.1% of porphyrin-sensitized solar cells. The concepts of attribute axis and attribute coordinate system are shown very helpful for tuning the molecular properties and the rational design of functional molecules with anticipated good properties.
根据属性轴和属性坐标系的概念，在密度泛函 B3LYP 水平上设计和计算了卟啉和 11 种桥碳取代卟啉作为供体，以及 9 种常见受体 A-I。讨论了取代基对卟啉衍生物分子轨道能级的影响，并筛选了有前途的供体-受体组合。然后，通过 DFT/TDDFT 方法在 THF 溶剂中计算了选择的几种新型锌金属卟啉。研究了 ZnTPP 和所选新型锌卟啉配合物作为太阳能电池敏化剂的电子和光谱性质。结果表明，所选候选物作为敏化剂具有很好的性能，其中 ZnTPPG 有望挑战目前的光电转换效率记录 7.1%的卟啉敏化太阳能电池。属性轴和属性坐标系的概念表明，对于调节分子性质和设计具有预期良好性能的功能分子非常有帮助。
