Gabbani Alessio, Taddeucci Andrea, Bertuolo Marco, Pineider Francesco, Aronica Laura Antonella, Di Bari Lorenzo, Pescitelli Gennaro, Zinna Francesco
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Moruzzi 13, 56124, Pisa, Italy.
Department of Physics and Astronomy, University of Florence, via Sansone 1, 50019, Sesto Fiorentino, FI, Italy.
Angew Chem Int Ed Engl. 2024 Jan 2;63(1):e202313315. doi: 10.1002/anie.202313315. Epub 2023 Nov 29.
Chiral materials formed by aggregated organic compounds play a fundamental role in chiral optoelectronics, photonics and spintronics. Nonetheless, a precise understanding of the molecular interactions involved remains an open problem. Here we introduce magnetic circular dichroism (MCD) as a new tool to elucidate molecular interactions and structural parameters of a supramolecular system. A detailed analysis of MCD together with electronic circular dichroism spectra combined to ab initio calculations unveils essential information on the geometry and energy levels of a self-assembled thin film made of a carbazole di-bithiophene chiral molecule. This approach can be extended to a generality of chiral organic materials and can help rationalizing the fundamental interactions leading to supramolecular order. This in turn could enable a better understanding of structure-property relationships, resulting in a more efficient material design.
由聚集有机化合物形成的手性材料在手性光电子学、光子学和自旋电子学中发挥着基础性作用。尽管如此，对其中涉及的分子相互作用的精确理解仍然是一个悬而未决的问题。在此，我们引入磁圆二色性（MCD）作为一种新工具，以阐明超分子体系的分子相互作用和结构参数。对MCD以及电子圆二色光谱进行详细分析，并结合从头算计算，揭示了由咔唑二联噻吩手性分子制成的自组装薄膜的几何结构和能级的重要信息。这种方法可以推广到一般的手性有机材料，并有助于合理化导致超分子有序排列的基本相互作用。这反过来又能更好地理解结构-性能关系，从而实现更高效的材料设计。
