Butterfly methanes: Designing a novel class of anti-van't Hoff carbons.,ChemPhysChem

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Butterfly methanes: Designing a novel class of anti-van't Hoff carbons.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-08-25 , DOI: 10.1002/cphc.202000501
M J Saumya _{1,

2} , K R Raghi _{1,

2} , D R Sherin ₂ , K R Haridas ₁ , T K Manojkumar _{1,

2}

Affiliation

Among different possible non‐classical structures, the stabilization of half‐planar tetracoordinate carbon conformation is believed to be the most difficult one. Herein, we designed three types of half‐planar tetracoordinate carbon compounds computationally by employing hybrid stabilization effects of substituents. The axial hydrogens of unstable half‐planar methane are substituted with π‐acceptor and σ‐donor substituents such as −BH₂, −Li and the equatorial substituents selected are a combination of electropositive atoms (σ‐donors)/electronegative atoms (σ‐acceptors and π‐donors). To establish the stabilization factors, we conducted a detailed study on vibrational frequency analysis, molecular orbital analysis (including Natural Bond Orbitals) and electrostatic potential (ESP) analysis of optimized molecular geometries using density functional theory.

中文翻译：

蝴蝶甲烷：设计一类新型的防范霍夫碳。

在不同的可能的非经典结构中，半平面四配位碳构象的稳定被认为是最困难的。本文中，我们通过利用取代基的杂化稳定作用，通过计算设计了三种类型的半平面四配位碳化合物。不稳定的半平面甲烷的轴向氢被π受体和σ受体取代基如-BH ₂取代，-Li和所选择的赤道取代基是正电原子（σ-供体）/负电原子（σ-受体和π-供体）的组合。为了建立稳定因子，我们使用密度泛函理论对优化的分子几何结构的振动频率分析，分子轨道分析（包括自然键轨道）和静电势（ESP）分析进行了详细研究。

更新日期：2020-10-19

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