Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes

Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes

The frontier molecular orbitals, UV–Vis absorption spectra, charge transfer (CT) and triplet excited states of 12 expanded D–A porphyrin/benzoporphyrin complexes were investigated using the density functional theory (DFT) method and time-dependent DFT in this work. The results showed that thiophene...

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Bibliographic Details
Main Authors: Jie Jiang, Shengwei Guo, Xiaorong Wang, Liyan Xu, Qiang Li, Xiaoxin Zhang
Format: Article
Language:English
Published: The Royal Society 2019-01-01
Series:Royal Society Open Science
Subjects:
porphyrin
benzoporphyrin
charge transfer
absorption spectra
Online Access:https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.181199

Internet

https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.181199

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