Molecular quantum similarity of enantiomers: substituted allenes.
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.
Janssens
Sara
S
Free University of Brussels (VUB), Faculteit Wetenschappen, Eenheid Algemene Chemie (ALGC), Pleinlaan 2, B-1050 Brussels, Belgium.
Boon
Greet
G
Geerlings
Paul
P
D000466:Alkadienes / Q000737:chemistry*; D003198:Computer Simulation; D005740:Gases / Q000737:chemistry; D013237:Stereoisomerism
D000466:Alkadienes; D005740:Gases