Effects of Heteroatoms of Tetracene and Pentacene Derivatives on Their Stability and Singlet Fission

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• 作者：Yuhan Chen ; Li Shen ; Xiyou Li
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：July 31, 2014
• 年：2014
• 卷：118
• 期：30
• 页码：5700-5708
• 全文大小：517K
• ISSN：1520-5215

文摘

The effects of the introduction of an sp²-hybridized nitrogen atom (鈺怤鈥? and thiophene ring on the structure geometries, frontier molecular orbital energies, and excited state energies related to singlet fission (SF) for some tetracene and pentacene derivatives were theoretically investigated by quantum chemical methods. The introduction of a nitrogen atom significantly decreases the energies of frontier molecular orbitals and hence improves their stabilities in air and light illumination. More importantly, it is helpful for reducing the energy loss of the exothermic singlet fission of pentacene derivatives. For fused benzene-thiophene structures, the (伪, 尾) connection pattern could stabilize the frontier molecular orbitals, while the (尾, 尾) connection pattern can promote the thermodynamic driving force of singlet fission. These facts provide a theoretical ground for rational design of SF materials.