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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic structure and optical properties of an alternated fluorene-benzothiadiazole copolymer: Interplay between experimental and theoretical data
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Electronic structure and optical properties of an alternated fluorene-benzothiadiazole copolymer: Interplay between experimental and theoretical data

机译：芴-苯并噻二唑交替共聚物的电子结构和光学性质：实验数据和理论数据之间的相互作用

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摘要

The donor-acceptor copolymer containing benzothiadiazole (electron acceptor), linked to functionalized fluorene (electron donor), [poly[9,9-bis(3'-(tert-butyl propanoate))fluorene-co-4,7-(2,1,3- benzothiadiazole)] (LaPPS40), was synthesized through the Suzuki route. The polymer was characterized by scanning electron microscopy, gel permeation chromatography, NMR, thermal analysis, cyclic voltammetry, X-ray photoelectron spectroscopy, UV-vis spectrometry, and photophysical measurements. Theoretical calculations (density functional theory and semiempirical methodologies) used to simulate the geometry of some oligomers and the dipole moments of molecular orbitals involved were in excellent agreement with experimental results. Using such data, the higher energy absorption band was attributed to the π-π * (S _0 → S _4) transition of the fluorene units and the lower lying band was attributed to the intramolecular (ICT) (S _0 → S _1) charge transfer between acceptor (benzothiadiazole) and donor groups (fluorene) (D-A structure). The ICT character of this band was confirmed by its solvatochromic properties using solvents with different dielectric properties, and this behavior could be well described by the Lippert-Mataga equation. To explain the solvatochromic behavior, both the magnitude and orientation of the dipole moments in the electronic ground state and in the excited state were analyzed using the theoretical data. According to these data, the change in magnitude of the dipole moments was very small for both transitions but the spatial orientation changed remarkably for the lower energy band ascribed to the ICT band.
机译：含苯并噻二唑（电子受体）的供体-受体共聚物，与官能化芴（电子供体）连接，[聚[9,9-双（3'-（丙酸叔丁酯））芴-co-4,7-（2 （1,3-苯并噻二唑）]（LaPPS40）是通过Suzuki路线合成的。通过扫描电子显微镜，凝胶渗透色谱，NMR，热分析，循环伏安法，X射线光电子能谱，UV-可见光谱和光物理测量来表征聚合物。用于模拟某些低聚物的几何结构以及涉及的分子轨道的偶极矩的理论计算（密度泛函理论和半经验方法）与实验结果非常吻合。使用这些数据，较高的能量吸收带归因于芴单元的π-π*（S _0→S _4）跃迁，而较低的说谎带归因于分子内（ICT）（S _0→S _1）电荷受体（苯并噻二唑）和供体基团（芴）之间的转移（DA结构）。通过使用具有不同介电性质的溶剂的溶剂变色性质，可以确认该带的ICT特性，并且可以通过Lippert-Mataga方程很好地描述这种行为。为了解释溶剂变色行为，使用理论数据分析了电子基态和激发态下偶极矩的大小和方向。根据这些数据，偶极矩的幅度变化对于两个跃迁都非常小，但对于归因于ICT频段的较低能带，空间方向发生了显着变化。

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