期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 15, 期 38, 页码 16167-16171出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp52698d
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资金
- Universita della Calabria
- FP7-PEOPLE-IRSES [295172]
In order to explain the reduced photodynamic (PDT) activity of a recently proposed m-tetra (hydroxyphenyl) porphycene derivative (temocene or THPPo) in terms of singlet oxygen quantum yields compared to porphyrin analogue Foscan (m-THPC), a time dependent DFT investigation has been carried out. Computed electronic transitions, singlet-triplet energy gaps and spin-orbit coupling matrix elements (SOCME) can be related to the reduced PDT activity.
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