期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 118, 期 8, 页码 3953-3959出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp411300h
关键词
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资金
- NSERC
- PV Innovation Network
- Vanier Scholarship program
- Regroupement quebecois sur les materiaux de pointe (RQMP)
- Centre quebecois sur les materiaux fonctionnels (CQMF)
A series of new 1,4-dithioketopyrrolopyrrole and thienopyrrolodithione derivatives have been synthesized and characterized by spectroscopy and electrochemistry measurements. The replacement of carbonyl by thiocarbonyl has a direct effect on the optical gap and on the ionization potential and electron affinity energies. For example, the optical gaps have been lowered by 0.5 eV, a fact that has been correctly predicted by density functional theory and time-dependent density functional theory calculations. A theoretical analysis on the stability of the new molecules is also presented.
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