Molecular quantum similarity and chirality: enantiomers with two asymmetric centra.
Molecular quantum similarity is evaluated for enantiomers possessing two asymmetric carbon atoms, namely halogen substituted ethanes. This study is an extension of previous work performed on molecules with a single asymmetric carbon atom and molecules possessing a chiral axis. Global similarity and its local counterpart based on the Hirshfeld partitioning are evaluated. By these means we quantify the dissimilarity of enantiomers and illustrate Mezey's holographic electron density theorem in chiral systems. Furthermore, the relation between the optical activity and the dissimilarity is studied. Special attention is drawn to the meso compounds, since these isomers enable us to examine local chirality in an achiral system.
Janssens
Sara
S
Eenheid Algemene Chemie (ALGC), Faculteit Wetenschappen, Free University of Brussels (VUB), Pleinlaan 2, B-1050 Brussels, Belgium. sajansse@vub.ac.be
Van Alsenoy
Christian
C
Geerlings
Paul
P