Fortino Mariagrazia, Schifino Gioacchino, Pietropaolo Adriana
Dipartimento di Scienze della Salute, Università di Catanzaro, Catanzaro, Italy.
Chirality. 2023 Oct;35(10):673-680. doi: 10.1002/chir.23546. Epub 2023 Mar 10.
Chiral materials are attracting considerable interest in various fields in view of their unique properties and optical activity. Indeed, the peculiar features of chiral materials to absorb and emit circularly polarized light enable their use in an extensive range of applications. Motivated by the interest in boosting the development of chiral materials characterized by enhanced chiroptical properties such as circular dichroism (CD) and circular polarized luminescence (CPL), we herein illustrate in this tutorial how theoretical simulations can be used for the predictions and interpretations of chiroptical data and for the identification of chiral geometries. We are focusing on computational frameworks that can be used to investigate the theoretical aspects of chiral materials' photophysical and conformational characteristics. We will then illustrate ab initio methods based on density functional theory (DFT) and its time-dependent extension (TD-DFT) to simulate CD and CPL signals, and we will exemplify a variety of enhanced sampling techniques useful for an adequate sampling of the configurational space for chiral systems.
鉴于其独特的性质和光学活性，手性材料在各个领域都引起了相当大的关注。事实上，手性材料吸收和发射圆偏振光的特殊特性使其能够在广泛的应用中得到应用。出于对推动具有增强的手性光学性质（如圆二色性（CD）和圆偏振发光（CPL））的手性材料发展的兴趣，我们在本教程中说明了如何使用理论模拟来预测和解释手性光学数据以及识别手性几何结构。我们专注于可用于研究手性材料光物理和构象特征理论方面的计算框架。然后，我们将说明基于密度泛函理论（DFT）及其含时扩展（TD-DFT）的从头算方法来模拟CD和CPL信号，并举例说明各种增强采样技术，这些技术有助于对手性系统的构型空间进行充分采样。
