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<p>A series of compounds containing 4, 4-difluoro-4-bora-3<i>a</i>, 4<i>a</i>-diaza-s-indacene (BODIPY) units and 3-pyrrolyl BODIPY units were synthesized. The third-order nonlinear optical (NLO) responses of covalently linked phenyl-bridged 3-pyrrolyl BODIPY–BODIPY systems (<b>dyads</b>, <b>triad</b>, and <b>tetrad</b>) were theoretically investigated using (time-dependent) density functional theory. Electrostatic potential maps and atomic dipole moment corrected Hirshfeld (ADCH) charge analysis confirm A-(D-A)<sub><i>n</i></sub> (<i>n</i> = 1–3) architectures, where BODIPY units act as electron acceptors (A) and the <i>α</i>-pyrrolyl/phenyl bridges serve as electron donors (D). Calculations indicate that these complexes may be promising candidates for NLO materials based on their considerable static and dynamic second hyperpolarizabilities. Notably, the static second hyperpolarizability exhibits a pronounced size dependence, following the order: 7.64 × 10<sup>5</sup>&#xa0;a.u. (<b>dyad-1</b>) &lt; 2.55 × 10<sup>6</sup>&#xa0;a.u. (<b>dyad-2</b>) &lt; 4.09 × 10<sup>6</sup>&#xa0;a.u. (<b>triad</b>) &lt; 6.80 × 10<sup>6</sup>&#xa0;a.u. (<b>tetrad</b>). Although excited-state analyses show a dominant local excitation character in the first excitation transition, the cooperative effects of reduced transition energies and increased oscillator strengths collectively contribute to the strong NLO response. This work will be beneficial for designing high-performance BODIPY-based NLO materials.</p>

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Third-order nonlinear optical properties of covalently linked phenyl-bridged 3-pyrrolyl BODIPY–BODIPY complexes: a theoretical study

  • 期刊论文

  • 发表日期：

    2025年11月14日

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  • Yu Yang,
  • Na Hou

摘要

A series of compounds containing 4, 4-difluoro-4-bora-3a, 4a-diaza-s-indacene (BODIPY) units and 3-pyrrolyl BODIPY units were synthesized. The third-order nonlinear optical (NLO) responses of covalently linked phenyl-bridged 3-pyrrolyl BODIPY–BODIPY systems (dyads, triad, and tetrad) were theoretically investigated using (time-dependent) density functional theory. Electrostatic potential maps and atomic dipole moment corrected Hirshfeld (ADCH) charge analysis confirm A-(D-A)n (n = 1–3) architectures, where BODIPY units act as electron acceptors (A) and the α-pyrrolyl/phenyl bridges serve as electron donors (D). Calculations indicate that these complexes may be promising candidates for NLO materials based on their considerable static and dynamic second hyperpolarizabilities. Notably, the static second hyperpolarizability exhibits a pronounced size dependence, following the order: 7.64 × 105 a.u. (dyad-1) < 2.55 × 106 a.u. (dyad-2) < 4.09 × 106 a.u. (triad) < 6.80 × 106 a.u. (tetrad). Although excited-state analyses show a dominant local excitation character in the first excitation transition, the cooperative effects of reduced transition energies and increased oscillator strengths collectively contribute to the strong NLO response. This work will be beneficial for designing high-performance BODIPY-based NLO materials.