Dipartimento di Chimica e Biologia "A. Zambelli", Università Degli Studi di Salerno, via Giovanni Paolo II 132, 84084 Fisciano, Italy.
Istituto d'Istruzione Superiore Francesco Selmi, via Leonardo da Vinci, 300, 41126 Modena, Italy.
Molecules. 2021 Jul 10;26(14):4195. doi: 10.3390/molecules26144195.
The electric dipole-magnetic dipole polarizability tensor κ', introduced to interpret the optical activity of chiral molecules, has been expressed in terms of a series of density functions kαβ', which can be integrated all over the three-dimensional space to evaluate components καβ' and trace καα'. A computational approach to kαβ', based on frequency-dependent electronic current densities induced by monochromatic light shining on a probe molecule, has been developed. The dependence of kαβ' on the origin of the coordinate system has been investigated in connection with the corresponding change of καβ'. It is shown that only the trace kαα' of the density function defined via dynamic current density evaluated using the continuous translation of the origin of the coordinate system is invariant of the origin. Accordingly, this function is recommended as a tool that is quite useful for determining the molecular domains that determine optical activity to a major extent. A series of computations on the hydrogen peroxide molecule, for a number of different HO-OH dihedral angles, is shown to provide a pictorial documentation of the proposed method.
为了解释手性分子的旋光性而引入的电偶极-磁偶极极化率张量 κ'，可以用一系列密度函数 kαβ'来表示，这些密度函数可以在整个三维空间中积分，以评估 καβ'分量和 trace καα'。我们已经开发了一种基于单色光照射探针分子诱导的频率相关电子电流密度来计算 kαβ'的方法。我们研究了 kαβ'与坐标系原点的依赖性，以及相应的 καβ'的变化。结果表明，只有通过连续平移坐标系原点来评估动态电流密度定义的密度函数的 trace kαα'是不变的。因此，建议将该函数作为一种工具，用于确定在很大程度上决定旋光性的分子域。对过氧化氢分子进行了一系列计算，针对多个不同的 HO-OH 二面角，为所提出的方法提供了直观的说明。
