Chiral and steric effects in ethane: a next generation QTAIM interpretation

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

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Abstract

We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane. A new isomer type Qσ is discovered in addition to Sσ and Rσ stereoisomers in the stress tensor trajectory Uσ-space. The Qσ isomer is defined to be a ‘null-isomer’ since the value of the chirality-helicity function ≈ 0. The presence of chiral contributions suggests that steric effects, rather than hyper-conjugation, explain the staggered geometry of ethane. The steric effects, within the NG-QTAIM interpretation, are reduced by a factor of two using an electric-field directed down a CH bond.
Original languageEnglish
Article number139669
Number of pages6
JournalChemical Physics Letters
Volume800
Early online date2 May 2022
DOIs
Publication statusPublished - 1 Aug 2022

Keywords

  • Steric effects
  • Hyperconjugation
  • Ethane
  • Chiral
  • Next generation QTAIM

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