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<p>A theoretical study on 1, 6-(pyrene)<sub>n</sub> and 2, 7-(pyrene)<sub>n</sub> systems, substituted at their respective ends by donor and acceptor groups such as N(CH<sub>3</sub>)<sub>2</sub> and NO<sub>2</sub>, was carried out to evaluate their nonlinear optical properties. The calculations of first static hyperpolarizabilities (<i>β</i><sub>0</sub>), dipole moments (<i>μ</i>) and HOMO–LUMO energy gaps (ΔE) were performed using CAM-B3LYP functional combined with the cc-pVDZ basis set. Higher values of hyperpolarizabilities were obtained for 2, 7-(pyrene)<sub>n</sub> derivatives compared to 1, 6-(pyrene)<sub>n</sub> derivatives. Various spacers containing C=C and C=N bonds were inserted between the repeated units, leading to significant improvements in the nonlinear optical responses, especially when C = C and C = N bonds are alternated. In the final part of the study, the analysis of pyrene derivatives aggregates, specifically dimmers, revealed that the evolution of the first static hyperpolarizability as a function of the distance separating the two monomers is rather chaotic, in contrast to the energy gaps<sub>.</sub></p>

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CAM-B3LYP prediction of nonlinear optical properties in 1, 6- and 2, 7-(pyrene)n oligomers

  • 期刊论文

  • 发表日期：

    2025年11月3日

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  • Noureddine Yousfi,
  • Mourad Zouaoui-Rabah,
  • Khadidja Adjir,
  • Majda Sekkal-Rahal

摘要

A theoretical study on 1, 6-(pyrene)n and 2, 7-(pyrene)n systems, substituted at their respective ends by donor and acceptor groups such as N(CH3)2 and NO2, was carried out to evaluate their nonlinear optical properties. The calculations of first static hyperpolarizabilities (β0), dipole moments (μ) and HOMO–LUMO energy gaps (ΔE) were performed using CAM-B3LYP functional combined with the cc-pVDZ basis set. Higher values of hyperpolarizabilities were obtained for 2, 7-(pyrene)n derivatives compared to 1, 6-(pyrene)n derivatives. Various spacers containing C=C and C=N bonds were inserted between the repeated units, leading to significant improvements in the nonlinear optical responses, especially when C = C and C = N bonds are alternated. In the final part of the study, the analysis of pyrene derivatives aggregates, specifically dimmers, revealed that the evolution of the first static hyperpolarizability as a function of the distance separating the two monomers is rather chaotic, in contrast to the energy gaps.