| Autor: |
Li, Zi, Xu, Tianlv, Früchtl, Herbert, van Mourik, Tanja, Kirk, Steven R., Jenkins, Samantha |
| Rok vydání: |
2022 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| DOI: |
10.1016/j.cplett.2022.139669 |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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