Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy: A first‐principles study

Abstract

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 (ΔE(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.

Coordination chemistry on carbon surfaces

“…The study of the addition of M(CO) 4 to C 60 (M = Fe, Ru, and Os) suggest that the [6,6]-attack is more favorable than the [6,5]-attack, both kinetically and thermodynamically [456]. The optimized structures of [Pt(C 60 ) 2 ] and [Pd(C 60 )(P(CH 3 ) 3 ) 2 ] shows a coordination to the 6 6 bond [457]. Bonding mode also calculated for the platinum complex [( 2 -C 60 )Pt(PPh 3 ) 2 ] [458].…”

Effects of interfacial structure and polarity on charge transfer between carbonaceous nanomaterials and rutile (110) surface

“…(S3), the nearest space between C 60 and rutile (1 1 0) surface is measured as 2.52 Å. And the CÀC bond length of C 60 is 1.39 and 1.44 Å, respectively, corresponding with our recently reports [35][36][37]. The binding energy (4.17 eV) of C 60 and rutile (1 1 0) is larger than that of graphene and rutile (1 1 0) in the neutral state.…”

Perspectives of Fullerene Derivatives in PDT and Radiotherapy of Cancers

“…Calculations carried out by DFT-method, have shown [77] that some of the metal-containing fullerenes (especially, bis-fullerenes) have even more powerful potential as photosensitizers.…”