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Optical Activity and Spin Polarization: The Surface Effect
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2023-02-11 , DOI: 10.1021/jacs.2c10456 Tzuriel S Metzger 1 , Harikrishna Batchu 2 , Anil Kumar 3 , Daniil A Fedotov 2 , Naama Goren 1 , Deb Kumar Bhowmick 3 , Israa Shioukhi 2 , Shira Yochelis 1 , Igor Schapiro 2 , Ron Naaman 3 , Ori Gidron 2 , Yossi Paltiel 1
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2023-02-11 , DOI: 10.1021/jacs.2c10456 Tzuriel S Metzger 1 , Harikrishna Batchu 2 , Anil Kumar 3 , Daniil A Fedotov 2 , Naama Goren 1 , Deb Kumar Bhowmick 3 , Israa Shioukhi 2 , Shira Yochelis 1 , Igor Schapiro 2 , Ron Naaman 3 , Ori Gidron 2 , Yossi Paltiel 1
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Chirality (‘handedness’) is a property that underlies a broad variety of phenomena in nature. Chiral molecules appear in two forms, and each is a mirror image of the other, the two enantiomers. The chirality of molecules is associated with their optical activity, and circular dichroism is commonly applied to identify the handedness of chiral molecules. Recently, the chiral induced spin selectivity (CISS) effect was established, according to which transfer of electrons within chiral molecules depends on the electron’s spin. Which spin is preferred depends on the handedness of the chiral molecule and the direction of motion of the electron. Several experiments in the past indicated that there may be a relation between the optical activity of the molecules and their spin selectivity. Here, we show that for a molecule containing several stereogenic axes, when adsorbed on a metal substrate, the peaks in the CD spectra have the same signs for the two enantiomers. This is not the case when the molecules are adsorbed on a nonmetallic substrate or dissolved in solution. Quantum chemical simulations are able to explain the change in the CD spectra upon adsorption of the molecules on conductive and nonconductive surfaces. Surprisingly, the CISS properties are similar for the two enantiomers when adsorbed on the metal substrate, while when the molecules are adsorbed on nonmetallic surface, the preferred spin depends on the molecule handedness. This correlation between the optical activity and the CISS effect indicates that the CISS effect relates to the global polarizability of the molecule.
中文翻译：
旋光性和自旋偏振：表面效应
手性（“用手性”）是自然界中多种现象的基础属性。手性分子以两种形式出现，每种形式都是另一种（两种对映体）的镜像。分子的手性与其光学活性相关，圆二色性通常用于识别手性分子的旋手性。最近，建立了手性诱导自旋选择性（CISS）效应，根据该效应，手性分子内电子的转移取决于电子的自旋。优选哪种自旋取决于手性分子的旋向性和电子的运动方向。过去的一些实验表明，分子的光学活性与其自旋选择性之间可能存在某种关系。在这里，我们表明，对于含有多个立体轴的分子，当吸附在金属基底上时，圆二色光谱中的峰对于两种对映体具有相同的符号。当分子吸附在非金属基材上或溶解在溶液中时，情况并非如此。量子化学模拟能够解释导电和非导电表面上分子吸附时圆二色光谱的变化。令人惊讶的是，当两种对映体吸附在金属基底上时，其 CISS 性质相似，而当分子吸附在非金属表面上时，首选自旋取决于分子的旋向性。旋光性和 CISS 效应之间的这种相关性表明 CISS 效应与分子的全局极化率有关。
更新日期：2023-02-11
中文翻译：
旋光性和自旋偏振：表面效应
手性（“用手性”）是自然界中多种现象的基础属性。手性分子以两种形式出现，每种形式都是另一种（两种对映体）的镜像。分子的手性与其光学活性相关，圆二色性通常用于识别手性分子的旋手性。最近，建立了手性诱导自旋选择性（CISS）效应，根据该效应，手性分子内电子的转移取决于电子的自旋。优选哪种自旋取决于手性分子的旋向性和电子的运动方向。过去的一些实验表明，分子的光学活性与其自旋选择性之间可能存在某种关系。在这里，我们表明，对于含有多个立体轴的分子，当吸附在金属基底上时，圆二色光谱中的峰对于两种对映体具有相同的符号。当分子吸附在非金属基材上或溶解在溶液中时，情况并非如此。量子化学模拟能够解释导电和非导电表面上分子吸附时圆二色光谱的变化。令人惊讶的是，当两种对映体吸附在金属基底上时，其 CISS 性质相似，而当分子吸附在非金属表面上时，首选自旋取决于分子的旋向性。旋光性和 CISS 效应之间的这种相关性表明 CISS 效应与分子的全局极化率有关。
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