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Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications

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Abstract

Herein, we examined the nonlinear optical properties of thia[7&8]circulenes (1–18). Circulenes are the building blocks of various nanomaterials such as graphene, nanotubes, and fullerenes. Many studies on circulenes have focused on the aromaticity of circulenes, but less attention has been paid on optoelectronics properties. Carbon atoms of the [7&8]circulenes are replaced with multiple sulfur atoms to designed thia[7&8]circulenes (1–18). These circulenes (1–18) are thermodynamically, kinetically, and chemically stable. Nonlinear optical (NLO) response is evaluated through static and frequency-dependent first and second hyperpolarizability values. The static first hyperpolarizability (βo) of these compounds ranges between 0.00 and 496 au. The frequency-dependent coefficients for all thia[7&8]circulenes show remarkable enhancement at 532 and 1064 nm, respectively. The nonlinear refractive index is increased up to 1.13 × 10−14 au for circulene 9 at 532 nm. These findings successfully demonstrated that nonlinear optical response of thia[7&8]circulenes can be increased by decorating multiple sulfur atoms. The unsymmetrical distribution of sulfur atoms is more effective in enhancing nonlinear optical response.

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Funding

Financial support for this project was provided by the Higher Education Commission of Pakistan, COMSATS University, Abbottabad Campus, and University of Bahrain.

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Authors and Affiliations

  1. Department of Chemistry, University of Management and Technology (UMT), C11, Johar Town, Lahore, Pakistan

    Naveen Kosar

  2. Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, 22060, Pakistan

    Khurshid Ayub & Tariq Mahmood

  3. Department of Chemistry, COMSATS University Islamabad, Lahore Campus, Lahore, 54600, Pakistan

    Mazhar Amjad Gilani

  4. Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-Ul-Jadeed Campus, Bahawalpur, 63100, Pakistan

    Muhammad Arshad

  5. Department of Chemistry, College of Science, University of Bahrain, P.O. Box 32038, Sakhir, Bahrain

    Tariq Mahmood

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  1. Naveen Kosar
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Naveen Kosar, acquisition and analysis of data and manuscript drafting; Muhammad Arshad, acquisition and analysis of data; Mazhar Amjad Gilani and Khurshid Ayub, study conception and design and critical revision; and Tariq Mahmood, supervision, study conception and design, and critical revision.

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Kosar, N., Ayub, K., Gilani, M.A. et al. Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications. J Mol Model 28, 395 (2022). https://doi.org/10.1007/s00894-022-05386-3

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