Mechanistic study and design of porphyrin derivatives for inducing the triplet state of perylene bismide
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- 作者：Krishanthi C. Weerasinghea ; Tianyang Wanga ; b ; c ; Junpeng Zhuanga ; Dongzhi Liub ; c ; Wei Lib ; Xueqin Zhoub ; c ; ; Lichang Wanga ; lwang@chem.siu.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Porphyrin ; Perylene bismide ; Donor-acceptor ; Triplet state ; DFT
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：244-251
- 全文大小：896 K
文摘
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DFT/TDDFT calculations were carried out for 15 porphyrin related systems.
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Mechanisms of generating long-lived triplet states of a porphyrin-perylene dyad that can be potentially useful for PDT.
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Five of the six porphyrin derivatives have a better performance than the porphyrin in the porphyrin-perylene dyad.