Kondru R K, Wipf P, Beratan D N
Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260, USA.
Science. 1998 Dec 18;282(5397):2247-50. doi: 10.1126/science.282.5397.2247.
Chiral molecules are characterized by a specific rotation angle, the angle through which plane-polarized light is rotated on passing through an enantiomerically enriched solution. Recent developments in methodology allow computation of both the sign and the magnitude of these rotation angles. However, a general strategy for assigning the individual contributions that atoms and functional groups make to the optical rotation angle and, more generally, to the molecular chirality has remained elusive. Here, a method to determine the atomic contributions to the optical rotation angle is reported. This approach links chemical structure with optical rotation angle and provides a quantitative measure of molecular asymmetry propagation from a center, axis, or plane of chirality.
手性分子的特征在于比旋光度，即平面偏振光通过对映体富集溶液时旋转的角度。方法学上的最新进展使得能够计算这些旋转角度的符号和大小。然而，对于确定原子和官能团对旋光角以及更普遍地对分子手性的单独贡献的通用策略仍然难以捉摸。在此，报道了一种确定原子对旋光角贡献的方法。这种方法将化学结构与旋光角联系起来，并提供了一种从手性中心、轴或平面定量测量分子不对称传播的方法。
