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

被引：0
作者：
V. Gadzhi, Alexander [1 ]
Deyneko, Vadim D. [1 ]
Ramazanov, Ruslan R. [2 ]
Lantushenko, Anastasia O. [1 ]
机构：
[1] Sevastopol State Univ, Univ skaya 33, Sevastopol 299053, Russia
[2] St Petersburg State Univ, Univ skaya Nab,7-9, St Petersburg 199034, Russia
来源：
CHEMICAL PHYSICS LETTERS | 2024年 / 836卷
关键词：
C60; threonine; intersystem crossing; internal conversion; DFT; EXCITED-STATE DYNAMICS; PHOTODYNAMIC THERAPY; OPTICAL-PROPERTIES; PHOTOSENSITIZER; NANOPARTICLES; FULLERENES; CONVERSION;
D O I：
10.1016/j.cplett.2023.141033
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
DFT calculations showed that disruption of the pi 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.
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