Mixed Chiral and Achiral Character in Substituted Ethane: A Next Generation QTAIM Perspective

TL;DR

This study applies a new quantum theory approach to analyze the chiral and achiral properties of substituted ethane molecules, revealing how halogen substitution influences molecular chirality and achirality.

Contribution

It introduces the $U_{\sigma}$-space construction within NG-QTAIM for chirality analysis, providing novel insights into the chiral behavior of substituted ethane.

Findings

Singly substituted ethane shows no achiral character in $U_{\sigma}$-space.

Bond critical point sliding is more influenced by halogen atomic number than chirality.

Light F atom causes high achiral character in doubly substituted ethane.

Abstract

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. A lack of achiral character in $U_{\sigma}$-space was discovered for singly substituted ethane. 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.