Scholarlink

<p>The&#xa0;organic radical&#xa0;dimers with unique electronic structure and properties have vast&#xa0;potential applications in multifunctional materials. Herein, a novel radical heterodimer was designed by integrating the benzoanthanthrenyl radical (BR) and the phenalenyl radical (PR). We innovatively employ external electric fields (<i>F</i><sub>±z</sub>) for radical heterodimer (BR-PR) by using the density functional theory (DFT), thereby effectively regulating radical structure and electronic properties. Excitingly, the geometric structure of BR-PR undergoes significant changes under the <i>F</i><sub>±z</sub>. Furthermore, the analyses of natural population analysis (NPA) and electrostatic potential (ESP) maps reveal that the <i>F</i><sub>±z</sub> effectively modulates the interlayer charge transfer in BR-PR. Intriguingly, the critical electric field is found at the <i>F</i><sub>−z</sub> = − 20 × 10<sup>–4</sup> au, and the first hyperpolarizabilities (<i>β</i><sub>tot</sub>) depend on the critical electric field. Compared to the <i>F</i><sub>−z</sub>, the <i>F</i><sub>z</sub> induces a large <i>β</i><sub>tot</sub> value of 2.60 × 10<sup>4</sup> au (<i>F</i><sub>z</sub> = 60 × 10⁻<sup>4</sup> au). This important discovery not only opens up new ways for the application of radical heterodimer in the field of nonlinear optics, but also provides valuable insights into the molecular behavior under external electric field regulation.</p> Graphical Abstract <p>A novel heterodimer is designed by integrating the benzoanthanthrenyl and the phenalenyl radicals. Under the influence of the <i>F</i><sub>±z</sub>, the radical structure and second-order NLO property of heterodimer are regulated effectively.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Tuning radical structures and nonlinear optical properties of benzoanthanthrenyl/phenalenyl heterodimers under external electric field

  • 期刊论文

  • 发表日期：

    2025年10月15日

查看全文
  • Xin-qi Wang,
  • Xiao Huang,
  • Feng-wei Gao,
  • Zhong-min Su

摘要

The organic radical dimers with unique electronic structure and properties have vast potential applications in multifunctional materials. Herein, a novel radical heterodimer was designed by integrating the benzoanthanthrenyl radical (BR) and the phenalenyl radical (PR). We innovatively employ external electric fields (F±z) for radical heterodimer (BR-PR) by using the density functional theory (DFT), thereby effectively regulating radical structure and electronic properties. Excitingly, the geometric structure of BR-PR undergoes significant changes under the F±z. Furthermore, the analyses of natural population analysis (NPA) and electrostatic potential (ESP) maps reveal that the F±z effectively modulates the interlayer charge transfer in BR-PR. Intriguingly, the critical electric field is found at the F−z = − 20 × 10–4 au, and the first hyperpolarizabilities (βtot) depend on the critical electric field. Compared to the F−z, the Fz induces a large βtot value of 2.60 × 104 au (Fz = 60 × 10⁻4 au). This important discovery not only opens up new ways for the application of radical heterodimer in the field of nonlinear optics, but also provides valuable insights into the molecular behavior under external electric field regulation.

Graphical Abstract

A novel heterodimer is designed by integrating the benzoanthanthrenyl and the phenalenyl radicals. Under the influence of the F±z, the radical structure and second-order NLO property of heterodimer are regulated effectively.