Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds

Moral M.; Navarro A.; Perez-Jimenez A. J.; Sancho-Garcia J. C.

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Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds

机译：取代环嘧啶箍形化合物的电荷转移能力的自然（孔或电子）

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We theoretically investigate here by means of DFT methods how the selective substitution in cyclic organic nanorings composed of pyrene units may promote semiconducting properties, analyzing the energy needed for a hole- or electron-transfer accommodation as a function of the substitution pattern and the system size (i.e., number of pyrene units). We choose to study both [3] Cyclo-2,7-pyrenylene ([3]CPY) and [4]Cyclo-2,7-pyrenylene ([4]CPY) compounds, the latter already synthesized, with substituents other than hydrogen acting in ipso and ortho positions, as well as the effect of the per-substitution. As substituents, we selected a set of electroactive halogen atoms (F, Cl, and Br) and groups (CN) to disclose structure-property relationships allowing thus to anticipate the use of these systems as organic molecular semiconductors.

机译：我们通过DFT方法理论上研究了由芘单元组成的循环有机纳米的选择性取代可以促进半导体性能，分析孔或电子转移适应所需的能量作为替换图案和系统尺寸（即，芘单位的数量）。我们选择研究[3] Cyclo-2,7-芘基（[3] CPY）和[4] Cyclo-2,7-芘基（[4] CPY）化合物，后者已经合成，除氢之外的取代基在IPSO和Ortho职位上行事，以及每替代的效果。作为取代基，我们选择了一组电活性卤素原子（F，Cl，Br）和基团（CN），以便公开结构性质关系，从而预期这些系统作为有机分子半导体的使用。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2020年第18期|共9页
作者
Moral M.; Navarro A.; Perez-Jimenez A. J.; Sancho-Garcia J. C.;
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Univ Castilla La Mancha Renewable Energy Res Inst E-02071 Albacete Spain;

Univ Jaen Dept Phys &

Analyt Chem E-23071 Jaen Spain;

Univ Alicante Dept Phys Chem E-03080 Alicante Spain;

Univ Alicante Dept Phys Chem E-03080 Alicante Spain;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds [J] . Moral M., Navarro A., Perez-Jimenez A. J., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2020,第18期

机译：取代环嘧啶箍形化合物的电荷转移能力的自然（孔或电子）
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7. Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds [O] . M. Moral, A. Navarro, A. J. Pérez-Jiménez, 2020

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8. I. Radiationless Transitions and Deuterium Effect on Luminescence Yields and Lifetimes of Some Aromatic Hydrocarbons. Ii. Temperature Dependence of Intersystem Crossing in Substituted Anthracenes. Iii. Charge-Transfer Interaction Between Saturated Hydrocarbons and Iodine. Iv. Delayed Fluorescence of Dyes in Rigid Organic Matrices [R] . Lim, E. C. 1966

机译：I.无辐射跃迁和氘对一些芳烃发光产率和寿命的影响。二。取代蒽中系统间交叉的温度依赖性。三。饱和烃与碘之间的电荷转移相互作用。四。刚性有机基质中染料的延迟荧光

Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds

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