Photophysical characteristics of C60-threoninen (n = 1–4) complexes: DFT study

Abstract

DFT calculations showed that disruption of the π network of the fullerene due to the addition of up to four threonines does not affect the efficiency of saturation of the T1 state by intersystem crossing compared to pure C60. Internal conversion from S1 to the ground state does not compete with intersystem crossing to T1 state. The regulating of C-H vibrations associated with hydrogens bound to fullerene may govern the quantum yield of the triplet state saturation. Resulting phosphorescence lifetimes high enough to guarantee a high probability of quenching the triplet state by molecular oxygen.