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

Abstract

We use the newly introduced spanning stress tensor trajectory Uσ-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 Uσ-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.