Hole Transfer Mechanism of Fused Porphyrin Radical Cations: A DFT study

Π-conjugated organic molecules, such as oligothiophenes and acenes have been the subject of considerable interest owing to their semiconductor properties. To develop a higher performance of oligo-porphyrins, several modified types have been synthesized and its electronic properties are systematically investigated. A new approach is directly to connect the neighbor porphyrin-rings (Fig. 1) [1].The fused porphyrin (P(n), where n is number of porphyrin ring) has a well-defined molecular size and high chemical stability. Recently, it has found that P(n) derivatives have semiconducting properties. However,the nature of the electronic states of P(n) is not clearly understood because of lack of theoretical works. In this study, DFT calculation is applied to the ground and excited states of cationic P^+(n) in order to shed light on the mechanism of hole transfer.Nagasaki Symposium on Nano-Dynamics 2008 (NSND2008) 平成20年1月29日(火)於長崎大学 Poster Presentatio