Mixed chiral and achiral character in substituted ethane: A next generation QTAIM perspective

We use the newly introduced spanning stress tensor trajectory U-sigma-space construction within next generation quantum theory of atoms in molecules (NG-QTAIM) for a chirality investigation of singly and doubly substituted ethane with halogen substituents: F, Cl, Br. Singly substituted ethane was overall achiral comprising cancelling chiral components in Us-space. The resultant axial bond critical point (BCP) sliding responded more strongly to the increase in atomic number of the substituted halogen than the chirality. The presence of the very light F atom was found responsible for a very high degree of achiral character of the doubly substituted ethane.

Automated summary

Using the newly introduced spanning stress tensor trajectory U-sigma-space construction, a chirality investigation of singly and doubly substituted ethane with halogen substituents was conducted. It was found that the singly substituted ethane was overall achiral, while the achiral character of the doubly substituted ethane was mainly influenced by the presence of the very light F atom.