1. Chiral and Steric Effects in Ethane: A Next Generation QTAIM Interpretation
- Author
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Li, Zi, Xu, Tianlv, Früchtl, Herbert, van Mourik, Tanja, Kirk, Steven R., and Jenkins, Samantha
- Subjects
Physics - Chemical Physics - Abstract
We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane and discover a $Q_{\sigma}$ isomer in addition to $S_{\sigma}$ and $R_{\sigma}$ stereoisomers in the stress tensor trajectory $U_{\sigma}$-space. The $Q_{\sigma}$ isomer is defined to be a 'null-isomer' since the value of the chirality-helicity function $\approx 0$. 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 applied electric-field directed down a C-H bond.
- Published
- 2022
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