Methyl Groups as Hydrogen Bond Acceptors via Their sp3 Carbon Atoms,Crystal Growth & Design

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Methyl Groups as Hydrogen Bond Acceptors via Their sp3 Carbon Atoms
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-09-13 , DOI: 10.1021/acs.cgd.1c00853
Oliver Loveday ₁ , Jorge Echeverría _{1,

2}

Affiliation

We report herein a combined structural and theoretical study of a novel hydrogen bond in which a methyl group, when bound to an electropositive atom E, acts as the acceptor via its carbon atom. A significant number of experimental examples of such interactions have been retrieved from the Cambridge Structural Database, showing a clear trend toward a linear arrangement of the two interacting groups (E–CH₃···H–Y) as the interatomic distance shortens. The hydrogen bond has been further investigated by means of different computational techniques in order to assess its strength and nature. We have also unveiled, by means of natural bond orbital analysis, a charge transfer from a σ(E–C) bonding orbital of the methyl group to a σ* antibonding H–Y orbital.

中文翻译：

甲基通过它们的 sp3 碳原子作为氢键受体

我们在此报告了一种新型氢键的结构和理论组合研究，其中甲基与正电原子 E 结合时，通过其碳原子充当受体。从剑桥结构数据库中检索到了大量此类相互作用的实验实例，表明随着原子间距离的缩短，两个相互作用的基团 (E–CH ₃ …H–Y)呈线性排列的明显趋势。已通过不同的计算技术进一步研究了氢键，以评估其强度和性质。我们还通过自然键轨道分析揭示了从甲基的 σ(E-C) 键合轨道到 σ* 反键合 H-Y 轨道的电荷转移。

更新日期：2021-10-06

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