Janssens Sara, Boon Greet, Geerlings Paul
Free University of Brussels (VUB), Faculteit Wetenschappen, Eenheid Algemene Chemie (ALGC), Pleinlaan 2, B-1050 Brussels, Belgium.
J Phys Chem A. 2006 Jul 27;110(29):9267-72. doi: 10.1021/jp061312c.
Molecular quantum similarity is evaluated for enantiomers in the case of molecules possessing a chiral axis, as an extension of previous studies on molecules with a single asymmetric carbon atom. As a case study, the enantiomers of substituted allenes are examined. Next to studying global similarity, using the already existing similarity indices defined by Carbó and Hodgkin-Richards, we evaluate local similarity using our earlier proposed local similarity index based on the Hirshfeld partitioning, to quantify the consequences of Mezey's holographic electron density theorem in chiral systems. Furthermore, the relation between the optical activity and the dissimilarity is studied.
作为对先前关于具有单个不对称碳原子分子研究的扩展，对具有手性轴的分子的对映体进行了分子量子相似性评估。作为一个案例研究，考察了取代丙二烯的对映体。除了使用由卡尔沃和霍奇金 - 理查兹定义的现有相似性指数来研究全局相似性之外，我们还使用基于赫希菲尔德划分的早期提出的局部相似性指数来评估局部相似性，以量化梅泽全息电子密度定理在手性系统中的影响。此外，还研究了旋光性与不相似性之间的关系。
