Chiral and steric effects in ethane: A next generation QTAIM interpretation
نویسندگان
چکیده
We introduce a development of next generation quantum theory atoms in molecules (NG-QTAIM) for an investigation the chirality ethane. A new isomer type Qσ is discovered addition to Sσ and Rσ stereoisomers stress tensor trajectory Uσ-space. The defined be ‘null-isomer’ since value chirality-helicity function ≈ 0. presence chiral contributions suggests that steric effects, rather than hyper-conjugation, explain staggered geometry within NG-QTAIM interpretation, are reduced by factor two using electric-field directed down CH bond.
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2022
ISSN: ['0009-2614', '1873-4448']
DOI: https://doi.org/10.1016/j.cplett.2022.139669