期刊
CHEMICAL PHYSICS LETTERS
卷 800, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2022.139669
关键词
Steric effects; Hyperconjugation; Ethane; Chiral; Next generation QTAIM
资金
- National Natural Science Foundation of China [21673071]
- One Hundred Talents Foundation of Hunan Province
This paper introduces a new development in the investigation of the chirality of ethane using the next generation quantum theory of atoms in molecules (NG-QTAIM). A new isomer type Q(sigma) is discovered and defined as a 'null-isomer'. The study suggests that the staggered geometry of ethane can be explained by steric effects rather than hyper-conjugation. It also finds that the application of an electric field can reduce the steric effects.
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 Q(sigma) is discovered 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 approximate to 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 C-H bond.
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