The nature and origin of the generalized anomeric effect is investigated with energy components and information-theoretic quantities from density functional reactivity theory. Forty-five systems with the general formula of R₁-X-CH₂-Y-R₂ were examined, where R₁ and R₂ are functional groups and X and Y as electronegative heteroatoms. Our results show that in most cases the effect is valid, and the dominant contribution for the validity of the effect is from the electrostatic interaction. Other contributions such as steric and hyperconjugation play minor but indispensable roles. Its relationship with the conventional anomeric effect is compared and discussed.

中文翻译：

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有广义的异头作用吗？从密度泛函反应理论分析能量成分和信息理论量

从密度泛函反应理论中，利用能量成分和信息理论量研究了广义异头作用的性质和起源。检查了具有R ₁ -X-CH ₂ -YR ₂通式的四十五个系统，其中R ₁和R ₂为官能团，X和Y为负电性杂原子。我们的结果表明，在大多数情况下，该效应是有效的，并且对于效应有效性的主要贡献来自于静电相互作用。其他贡献，例如位阻和过度共轭，起着较小但必不可少的作用。比较和讨论了其与常规异头作用的关系。