苯环型化合物定量二维手性程度的研究

Studies on Quantitative 2D Chirality Degrees of Benzenoids

基于权原子和,提出了镶嵌在二维空间的苯环型化合物的手性程度,其中权原子和为与原子间的距离有关的原子不对称环境描述.在描述化合物的手性时,并没有采用简单的标记-手性或非手性,而是采用定量的方式来表征化合物的手性程度.定量手性程度能够区分对映体,并且一对对映体的手性程度为相反数.手性程度不仅仅可以采用单值,还可以采用多维向量来表示.此外,还将手性程度推广到三维正烷烃的旋转构象异构体描述,即首先将正烷烃的旋转异构体转化为苯环型化合物,然后采用手性程度描述其三维构象.

The chirality degrees of planar bezenoids were suggested on the basis of weighed atomic sums which are the descriptions of atomic asymmetric environments related to the distance between atoms. The chirality of compounds was quantitatively measured, rather than labeled as chiral or achiral. The enantiomers could be distinguished from each other and the values of their chirality measurements take opposite number. The chirality degrees could be a multi-dimensional vector or a single value to represent chirality of compounds. The three dimensional structures of n-alkane rotamers could be transformed into 2D benzenoids, then the chirality degree also could be used to describe the 3D conformers.