Descriptors Assisted in Design High-performance Nonlinear Optical Materials with Donor-Acceptor Framework Systems

doi:10.1007/s40242-025-5114-9

Chemical Research in Chinese Universities ›› 2025, Vol. 41 ›› Issue (5): 1084-1091.doi: 10.1007/s40242-025-5114-9

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Descriptors Assisted in Design High-performance Nonlinear Optical Materials with Donor-Acceptor Framework Systems

LI Bo¹, GU Feng Long²

1. Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018, P. R. China;
2. MOE Key Laboratory of Environmental Theoretical Chemistry, South China Normal University, Guangzhou 510006, P. R. China

Received:2025-05-29 Accepted:2025-06-25 Online:2025-10-01 Published:2025-09-26
Contact: GU Feng Long, E-mail: gu@scnu.edu.cn E-mail:gu@scnu.edu.cn
Supported by:
This work was supported by the National Natural Science Foundation of China (No. 22203019), the Science Research Found of Guizhou Education University, China (No. 2025GCC035), and the Opening Research Foundation of MOE Key Laboratory of Environmental Theoretical Chemistry for South China Normal University, China (No. 20210101).

Abstract

Abstract: Descriptors can accelerate the search for high-performance nonlinear optical (NLO) materials. Herein, we constructed 48 donor-acceptor (D-A) skeleton systems based on intramolecular B-locking strategies involving TPA-TCN, TPA-CN-N4, and TPA-CN-N4-2Py. The calculated results demonstrated that the constructed D-A molecules can serve as potential NLO material candidates, and torsion angles between donor and acceptor units are concentrated in narrow ranges is beneficial to obtain the large first hyperpolarizability (β). Intriguingly, the desirable R² reached to 0.95 for the TPA-TCN series, 0.96 for the TPA-CN-N4 series and 0.96 for the TPA-CN-N4-2Py series when torsion angles were served as features. Furthermore, when charge transfer and the excited energy of crucial states are used as features, several comprehensive descriptors have been also identified. And the favorable R² values of 0.95 for the TPA-TCN series, 0.97 for the TPA-CN-N4 series, and 0.93 for the TPA-CN-N4-2Py series were achieved between these parameters and lgβ values. These high R² values confirm that these parameters can be regarded as valuable features connecting them to β, aiding in the design of NLO materials with D-A architecture systems. Consequently, these findings provide novel insights into the relationships among torsion angles and β, which facilitates effort to identify high-performance NLO materials within D-A backbone systems tailored for specific application requirements.

Key words: Donor-acceptor, Torsion angle, Nonlinear optical material, First hyperpolarizability

LI Bo, GU Feng Long. Descriptors Assisted in Design High-performance Nonlinear Optical Materials with Donor-Acceptor Framework Systems[J]. Chemical Research in Chinese Universities, 2025, 41(5): 1084-1091.

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Descriptors Assisted in Design High-performance Nonlinear Optical Materials with Donor-Acceptor Framework Systems

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