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Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy: A first‐principles study
Author(s) -
Zhou CaiHua,
Zhao Xiang
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.22922
Subject(s) - fullerene , density functional theory , photosensitizer , chemistry , photochemistry , singlet state , computational chemistry , conjugated system , atomic orbital , ground state , electron affinity (data page) , chemical physics , electron , molecule , excited state , atomic physics , organic chemistry , physics , quantum mechanics , polymer
The first‐principles density functional theory (DFT) and its time‐dependent approach (TD‐DFT) are used to characterize the electronic structures and optical spectra properties of five chemically modified fullerenes. It is revealed that the metal fullerene derivatives possess not only stronger absorption bands in visible light regions than organically modified fullerene but also the large energy gaps (Δ E S–T > 0.98 eV) between the singlet ground state and the triplet state, which imply their significant aspect of potential candidates as a photosensitizer. We have found that a new metal‐containing bisfullerene complexes (Pt(C 60 ) 2 ), with the extended conjugated π‐electrons, much degenerate orbitals and a uniform electrostatic potential surface, behave more pre‐eminent photosensitizing properties than other examined fullerene derivatives. © 2012 Wiley Periodicals, Inc.