Theoretical Chemistry, Vrije Universiteit Amsterdam, Amsterdam, The Netherlands.
Chirality. 2009;21 Suppl 1:E287-97. doi: 10.1002/chir.20817.
Vibrational modes in an achiral molecule may acquire rotational strength by complexation to a chiral molecule, as happens for achiral solvent molecules complexed to a chiral solute. We investigate this transfer of chirality in vibrational circular dichroism for the pulegone molecule in CDCl(3) solvent from the point of view of the robustness concept introduced recently. It turns out that the transfer of chirality yields nonrobust modes, which means that, although they are observed in vibrational circular dichroism (VCD) experiments, the sign of these modes cannot be predicted reliably with standard (Density Functional Theory) VCD calculations. This limits the usefulness of the induced chirality phenomenon for obtaining information on the intermolecular interactions that give rise to it.
手性分子的振动模式通过与手性分子络合，可能会获得旋光强度，就像非手性溶剂分子与手性溶质络合一样。我们从最近提出的稳健性概念的角度研究了振动圆二色性中这种手性的转移，用于 CDCl(3)溶剂中的薄荷酮分子。事实证明，手性的转移产生了不稳定的模式，这意味着，尽管它们在振动圆二色性（VCD）实验中被观察到，但这些模式的符号不能通过标准（密度泛函理论）VCD 计算可靠地预测。这限制了诱导手性现象在获得引起它的分子间相互作用的信息方面的有用性。
