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

Zi Li, Tianlv Xu, Herbert Früchtl, Tanja van Mourik, Steven R. Kirk*, Samantha Jenkins*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)
4 Downloads (Pure)

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.
Original languageEnglish
Article number139762
Number of pages8
JournalChemical Physics Letters
Volume803
Early online date12 Jul 2022
DOIs
Publication statusPublished - 16 Sept 2022

Keywords

  • Achiral
  • Chiral
  • Ethane
  • Next Generation QTAIM
  • Halogen

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