Structural-Functional Properties of Asymmetric Fluoro-Alkoxy Substituted Benzothiadiazole Homopolymers with Flanked Chalcogen-Based Heterocycles,Macromolecular Rapid Communications

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Structural-Functional Properties of Asymmetric Fluoro-Alkoxy Substituted Benzothiadiazole Homopolymers with Flanked Chalcogen-Based Heterocycles
Macromolecular Rapid Communications ( IF 4.2 ) Pub Date : 2022-10-26 , DOI: 10.1002/marc.202200731
Marc Comí ₁ , Salvador Moncho ₁ , Salahuddin Attar ₁ , Maciej Barłóg ₁ , Edward Brothers ₁ , Hassan S Bazzi _{1,

2} , Mohammed Al-Hashimi ₁

Affiliation

The synthesis and characterization of asymmetric alkoxy- are reported, fluoro-benzothiadiazole (BT) acceptor core derivatized with a series of six different heterocycles (selenophene, thiophene, furan, 5-thiazole, 2-thiazole and 2-oxazole). The effect of the flanked-heterocycles containing different chalcogen atoms of the six homopolymers (HPX) is studied using optical, thermal, electrochemical, and computational analysis. Computational calculations indicate a strong relationship between the most stable conformation for each homopolymer and their bearing heterocycle, thus homopolymers HPSe’, HPTp’, HPFu’, and HPTzC5, adopted the syn-syn and syn-anti conformations due to their noncovalent interactions with shorter distances, while HPTzC2’ and HPOx’ demonstrate preference for the anti-anti conformation. Optical property studies of the homopolymers reveal a strong red-shift in solution and film upon exchanging the chalcogen atom from Oxygen < Sulfur < Selenium in HPFu, HPTp, and HPSe, respectively. In addition, deeper highest occupied molecular orbital (HOMO) energy levels are observed when the donor-acceptor moieties (HPSe, HPTp, and HPFu) are substituted for the acceptor-acceptor systems such as HPTzC5, HPTzC2, and HPOx. Improved packing and morphology are exhibited for the donor-acceptor homopolymers. Thus, having a flanked heterocycle containing different chalcogen-atoms in polymeric systems is one way of tuning the physicochemical properties of conjugated materials for optoelectronic applications

中文翻译：

含侧翼硫属元素杂环的不对称氟烷氧基取代苯并噻二唑均聚物的结构-功能特性

报道了不对称烷氧基的合成和表征，氟苯并噻二唑 (BT) 受体核心衍生了一系列六种不同的杂环（硒吩、噻吩、呋喃、5-噻唑、2-噻唑和 2-恶唑）。使用光学、热学、电化学和计算分析研究了六种均聚物 ( HPX ) 中含有不同硫属元素原子的侧翼杂环的影响。计算表明，每种均聚物的最稳定构象与其轴承杂环之间存在很强的关系，因此均聚物HPSe'、HPTp'、HPFu'和HPTzC5采用了顺-顺和顺-反构象，因为它们与较短的非共价相互作用距离，而HPTzC2'和HPOx'表现出对反反构象的偏好。均聚物的光学性质研究表明，在HPFu、HPTp 和 HPSe中分别从氧 < 硫 < 硒交换硫属元素原子时，溶液和薄膜会发生强烈的红移。此外，当供体-受体部分（HPSe、HPTp和HPFu）取代受体-受体系统（如HPTzC5、HPTzC2和HPOx ）时，观察到更深的最高占据分子轨道 (HOMO) 能级. 供体-受体均聚物表现出改进的堆积和形态。因此，在聚合物系统中具有包含不同硫属元素原子的侧翼杂环是调整用于光电应用的共轭材料的物理化学性质的一种方法

更新日期：2022-10-26

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