Evolution of the Optical Gap in the Acene Series: Undecacene,Angewandte Chemie International Edition

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Evolution of the Optical Gap in the Acene Series: Undecacene
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2018-06-19 , DOI: 10.1002/anie.201802197
Bin Shen ₁ , Jörg Tatchen ₂ , Elsa Sanchez‐Garcia ₂ , Holger F. Bettinger ₁

Affiliation

Undecacene, the largest member of the acene family, was photogenerated in a polymer matrix under cryogenic conditions from a precursor with two α‐diketone bridges. The electronic absorption of undecacene extends into the NIR region, but the spectrum is dominated by two strong absorptions in the UV/Vis range. The HOMO–LUMO transition is continuously shifted to lower energies as the number of rings of the acene increases (E vs. 1/N, N=number of rings), which is in line with the strong electron correlation calculated by DFT/MRCI.

中文翻译：

并苯系列光学间隙的演变：十一碳烯

并苯家族中最大的成员十一碳烯在低温条件下在聚合物基质中由具有两个α-二酮桥的前体进行光生。十一碳烯的电子吸收延伸到NIR区域，但光谱以UV / Vis范围内的两个强吸收为主。的HOMO-LUMO跃迁被连续转移到较低的能量为一体的并苯增大环的数量（ë对1 / Ñ，Ñ =环的数目），这是与由DFT / MRCI计算出的强电子相关线。

更新日期：2018-06-19

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