Third-order nonlinear optical properties of molecules containing aromatic diimides: Effects of the aromatic core size and a redox-switchable modification |
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| Affiliation: | 1. College of Chemistry & Chemical Engineering, Hainan Normal University, Haikou 571158, People''s Republic of China;2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, People''s Republic of China;1. Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou 310012, PR China;2. State Key Laboratory of Silicon Materials, MOE Key Laboratory of Macromolecular Synthesis and Functionalization & Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, PR China;3. New and Renewable Energy of Beijing Key Laboratory School of Renewable Energy, North China Electric Power University, Beijing 102206, PR China;4. Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, PR China;1. School of Semiconductor and Chemical Engineering, Chonbuk National University, Duckjin-dong 664-14, Jeonju 561-756, Republic of Korea;2. Department of Chemistry Education, Pusan National University, Busan 609-735, Republic of Korea;1. State Key Laboratory of Modern Optical Instrumentation, Zhejiang University, Hangzhou 310027, China;2. Siyuan Laboratory, Department of Physics, Jinan University, Guangzhou 510632, China;3. School of Chemistry & Environment, South China Normal University, Guangzhou 510006, China;4. State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, 510641, China |
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| Abstract: | The third-order nonlinear optical (NLO) properties of aromatic diimide molecules have been studied for the first time using density functional theory (DFT) with a finite field (FF). This study shows that the size of the aromatic core can affect the static second hyperpolarizability (γ). Increasing the number of benzenes along the longitudinal axis can effectively improve the γ values because the degree of charge transfer along the longitudinal direction increases, whereas an increase in the number of benzenes along the perpendicular axis does not enhance the γ values. Furthermore, the NLO responses of the reduced form radical anions 1 −, 5− and 6−, which were obtained by a reversible redox process, are discussed. The results show that the γ values of the radical anions are changed by the redox process. For the reduced form radical anion 6−, the γ value is −1906.71 × 10−36 esu, and its absolute value is ∼7.3 times larger than that of its neutral parent. An analysis of the BLA values demonstrates that the γ value is closely related to the conjugation of the aromatic core used in the redox process. |
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